Time stamp: Sun Jul 12 08:52:02 2020 Gallium arsenide (GaAs)

1136 Gallium arsenide (GaAs)

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(Back)          Elements: Ga 1 As 1 (Z = 32)     (Periodic Table)
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Related binary compounds: Aluminum phosphide (AlP), Aluminum arsenide (AlAs), Aluminum antimonide (AlSb), Zinc sulfide (ZnS), Gallium arsenide (GaAs), Germanium telluride (GeTe) (cubic), Cadmium telluride (CdTe) Indium arsenide (InAs), Tin selenide (SnSe), Mercury telluride (HgTe), Lead selenide (PbSe), Lead telluride (PbTe)
                      Unit Cell Parameters:       a      b      c   alpha   beta  gamma   Volume  Density       Heat of Formation (Kcal/mol)
                                     X-ray:     5.65   5.65   5.65  90.00  90.00  90.00     22.59  5.318          -17.0 calc'd using PM7
                                       PM7:     5.65   5.65   5.64  89.97  89.99  89.98     22.52  5.333          -17.0 calc'd using PM7 (ref:     0.0)
                                  PM6_D3H4:     5.66   5.66   5.66  90.00  90.00  90.00     22.67  5.298          -38.6 calc'd using PM6_D3H4
                                  X-Ray                                             PM7                                            PM6_D3H4
Calc'd on: Feb 28 2020 @ 19:28:18 Mar 07 2020 @ 06:45:42 ARC file May 23 2020 @ 14:59:06
  X-Ray data set:
 GRADIENTS 1SCF MERS=(4,4,4) BCC
 Gallium arsenide (GaAs)
  H=-17.0 HR=crc05
 Ga     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 As     2.44800000 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Ga     7.34400000 +0   38.9424410 +0    0.0000000 +0     2     1     0
 As     2.44800000 +0   38.9424410 +0  180.0000000 +0     3     2     1
 Ga     4.68756312 +0   58.5178460 +0  -30.0000000 +0     4     3     1
 As     2.44800000 +0   58.5178460 +0  180.0000000 +0     5     4     3
 Ga     7.34400000 +0   38.9424410 +1  120.0000000 +1     6     5     1
 As     2.44800000 +0   38.9424410 +0  180.0000000 +0     7     6     5
 Ga     8.36151183 +0   95.6004090 +0  -73.8978860 +0     8     7     3
 As     2.44800000 +0   95.6004090 +0  180.0000000 +0     9     8     7
 Ga     7.34400000 +0   38.9424410 +0   30.0000000 +0    10     9     5
 As     2.44800000 +0   38.9424410 +0  180.0000000 +0    11    10     9
 Ga     4.68756312 +0   58.5178460 +0  -90.0000000 +0    12    11     5
 As     2.44800000 +0   58.5178460 +0  180.0000000 +0    13    12    11
 Ga     7.34400000 +0   38.9424410 +0  120.0000000 +0    14    13     9
 As     2.44800000 +0   38.9424410 +0  180.0000000 +0    15    14    13
 Ga     9.26797842 +0  116.1182670 +0   13.8978860 +0    16    15    11
 As     2.44800000 +0  116.1182670 +0  180.0000000 +0    17    16    15
 Ga     7.34400000 +0   38.9424410 +0  -90.0000000 +0    18    17     5
 As     2.44800000 +0   38.9424410 +0  180.0000000 +0    19    18    17
 Ga     8.36151183 +0   95.6004090 +0   46.1021140 +0    20    19     3
 As     2.44800000 +0   95.6004090 +0  180.0000000 +0    21    20    19
 Ga     7.34400000 +1   38.9424410 +1  -90.0000000 +1    22    21     9
 As     2.44800000 +0   38.9424410 +0  180.0000000 +0    23    22    21
 Ga     4.68756312 +0   58.5178460 +0   30.0000000 +0    24    23     5
 As     2.44800000 +0   58.5178460 +0  180.0000000 +0    25    24    23
 Ga     7.34400000 +0   38.9424410 +0 -120.0000000 +0    26    25     9
 As     2.44800000 +0   38.9424410 +0  180.0000000 +0    27    26    25
 Ga     8.36151183 +1   95.6004090 +1   46.1021140 +1    28    27    11
 As     2.44800000 +0   95.6004090 +0  180.0000000 +0    29    28    27
 Ga     7.34400000 +0   38.9424410 +0   30.0000000 +0    30    29    25
 As     2.44800000 +0   38.9424410 +0  180.0000000 +0    31    30    29
 Ga     9.26797842 +0  116.1182670 +0  133.8978860 +0    32    31    13
 As     2.44800000 +0  116.1182670 +0  180.0000000 +0    33    32    31
 Ga     7.34400000 +1   38.9424410 +1  -90.0000000 +1    34    33    21
 As     2.44800000 +0   38.9424410 +0  180.0000000 +0    35    34    33
 Ga     4.68756312 +0   58.5178460 +0   60.0000000 +0    36    35    23
 As     2.44800000 +0   58.5178460 +0  180.0000000 +0    37    36    35
 Ga     7.34400000 +0   38.9424410 +0  -90.0000000 +0    38    37    25
 As     2.44800000 +0   38.9424410 +0  180.0000000 +0    39    38    37
 Ga     8.36151183 +0   95.6004090 +0   76.1021140 +0    40    39    27
 As     2.44800000 +0   95.6004090 +0  -28.2724940 +0    41    40    19
 Ga     7.34400000 +1   38.9424410 +1  -90.0000000 +1    42    41    29
 As     2.44800000 +0   38.9424410 +0  180.0000000 +0    43    42    41
 Ga     4.68756312 +0   58.5178460 +0  -90.0000000 +0    44    43    37
 As     2.44800000 +0   58.5178460 +0  180.0000000 +0    45    44    43
 Ga     7.34400000 +0   38.9424410 +0   30.0000000 +0    46    45    43
 As     2.44800000 +0   38.9424410 +0    0.0000000 +0    47    46    25
 Ga     9.26797842 +0  116.1182670 +0  133.8978860 +0    48    47    31
 As     2.44800000 +0  116.1182670 +0   65.4161090 +0    49    48    27
 Ga     7.34400000 +0   38.9424410 +0 -120.0000000 +0    50    49    33
 As     2.44800000 +0   38.9424410 +0  180.0000000 +0    51    50    49
 Ga     8.36151183 +0   95.6004090 +0   76.1021140 +0    52    51    39
 As     2.44800000 +0   95.6004090 +0  180.0000000 +0    53    52    51
 Ga     7.34400000 +0   38.9424410 +0  -90.0000000 +0    54    53    41
 As     2.44800000 +0   38.9424410 +0  180.0000000 +0    55    54    53
 Ga     4.68756312 +0   58.5178460 +0   60.0000000 +0    56    55    43
 As     2.44800000 +0   58.5178460 +0  -33.5573100 +0    57    56    37
 Ga     7.34400000 +1   38.9424410 +1  -90.0000000 +1    58    57    45
 As     2.44800000 +0   38.9424410 +0    0.0000000 +0    59    58    37
 Ga     8.36151183 +0   95.6004090 +0  -73.8978860 +0    60    59    55
 As     2.44800000 +0   95.6004090 +0  180.0000000 +0    61    60    59
 Ga     7.34400000 +0   38.9424410 +0   30.0000000 +0    62    61    57
 As     2.44800000 +0   38.9424410 +0    0.0000000 +0    63    62    41
 XX     3.99756726 +1  122.9789620 +1 -143.4132240 +1     7     6     5
 XX     3.99756726 +0  103.8302250 +0  -88.6167320 +0    29    28    27
 XX     3.99756726 +0   76.1697750 +0   91.3832680 +0    53    52    51
 Tv    11.30682767 +0    0.0000000 +0    0.0000000 +0     1    65     2
 Tv    11.30682767 +0    0.0000000 +0    0.0000000 +0     1    66     2
 Tv    11.30682767 +0    0.0000000 +0    0.0000000 +0     1    67     2
 

  Optimized PM7 data set:
 MERS=(4,4,4) BCC OPT
 Gallium arsenide (GaAs)
  H=-17.0 HR=crc05 Ga-As = 2.448
 Ga     0.00453353 +1   -0.0044424 +1   -0.0021054 +1
 As     2.45036092 +1   -0.0087934 +1   -0.0007015 +1
 Ga    -3.26111704 +1    4.6120661 +1   -0.0120047 +1
 As    -0.81513153 +1    4.6104550 +1   -0.0125843 +1
 Ga    -3.26217300 +1    1.1552145 +1    1.9874340 +1
 As    -0.81735265 +1    1.1541230 +1    1.9889736 +1
 Ga    -6.52517011 +1    5.7711567 +1    1.9790818 +1
 As    -4.07886431 +1    5.7672114 +1    1.9819412 +1
 Ga    -3.26791033 +1   -2.2984750 +1    3.9945783 +1
 As    -0.82263149 +1   -2.2970357 +1    3.9933892 +1
 Ga    -6.52540133 +1    2.3148112 +1    3.9813902 +1
 As    -4.07984414 +1    2.3114066 +1    3.9803456 +1
 Ga    -6.53059150 +1   -1.1353059 +1    5.9874587 +1
 As    -4.08494466 +1   -1.1395776 +1    5.9870861 +1
 Ga    -9.78670555 +1    3.4720560 +1    5.9749783 +1
 As    -7.34073754 +1    3.4728204 +1    5.9747678 +1
 Ga    -3.25613699 +1    1.1468805 +1   -1.9974469 +1
 As    -0.81098759 +1    1.1474600 +1   -1.9988709 +1
 Ga    -6.52161602 +1    5.7633924 +1   -2.0134750 +1
 As    -4.07609648 +1    5.7589736 +1   -2.0115726 +1
 Ga    -3.26536457 +1   -2.3043316 +1    0.0048339 +1
 As    -0.81939796 +1   -2.3068396 +1    0.0025460 +1
 Ga    -6.52199575 +1    2.3101920 +1   -0.0063641 +1
 As    -4.07664420 +1    2.3063760 +1   -0.0084509 +1
 Ga    -6.52853625 +1   -1.1448414 +1    1.9979216 +1
 As    -4.08308626 +1   -1.1477582 +1    1.9968936 +1
 Ga    -9.78567141 +1    3.4677860 +1    1.9857427 +1
 As    -7.34056029 +1    3.4660003 +1    1.9851394 +1
 Ga    -6.52962047 +1   -4.5984975 +1    4.0003487 +1
 As    -4.08396552 +1   -4.6031196 +1    4.0016962 +1
 Ga    -9.79237380 +1    0.0103536 +1    3.9901554 +1
 As    -7.34673340 +1    0.0119465 +1    3.9894453 +1
 Ga    -3.26185307 +1   -2.3106157 +1   -3.9860521 +1
 As    -0.81623274 +1   -2.3126042 +1   -3.9878967 +1
 Ga    -6.51647318 +1    2.2995811 +1   -3.9945827 +1
 As    -4.07163665 +1    2.2946633 +1   -3.9957305 +1
 Ga    -6.52250495 +1   -1.1498051 +1   -1.9907247 +1
 As    -4.07795559 +1   -1.1551755 +1   -1.9933770 +1
 Ga    -9.78327047 +1    3.4618218 +1   -2.0037940 +1
 As    -7.33777580 +1    3.4589588 +1   -2.0045228 +1
 Ga    -6.52753656 +1   -4.6061908 +1    0.0100604 +1
 As    -4.08218042 +1   -4.6085785 +1    0.0115281 +1
 Ga    -9.78586687 +1    0.0071293 +1   -0.0001661 +1
 As    -7.34071906 +1    0.0067497 +1    0.0009416 +1
 Ga    -9.79008470 +1   -3.4499559 +1    2.0027488 +1
 As    -7.34489640 +1   -3.4495455 +1    2.0025611 +1
 Ga   -13.04847840 +1    1.1670272 +1    1.9909102 +1
 As   -10.60346527 +1    1.1634158 +1    1.9926961 +1
 Ga    -6.52097410 +1   -1.1603428 +1   -5.9836097 +1
 As    -4.07476472 +1   -1.1640373 +1   -5.9858696 +1
 Ga    -9.77452754 +1    3.4513243 +1   -5.9909890 +1
 As    -7.32927333 +1    3.4505307 +1   -5.9928255 +1
 Ga    -6.52335103 +1   -4.6117983 +1   -3.9793604 +1
 As    -4.07756981 +1   -4.6161285 +1   -3.9786799 +1
 Ga    -9.78110814 +1   -0.0040666 +1   -3.9906182 +1
 As    -7.33594960 +1   -0.0038132 +1   -3.9914648 +1
 Ga    -9.78463131 +1   -3.4548879 +1   -1.9889291 +1
 As    -7.33971516 +1   -3.4545657 +1   -1.9858809 +1
 Ga   -13.04332875 +1    1.1586642 +1   -2.0028555 +1
 As   -10.59799726 +1    1.1563372 +1   -1.9991623 +1
 Ga    -9.78827879 +1   -6.9112909 +1    0.0151862 +1
 As    -7.34137726 +1   -6.9119541 +1    0.0138468 +1
 Ga   -13.04634578 +1   -2.2949806 +1    0.0061226 +1
 As   -10.60126722 +1   -2.2975028 +1    0.0045961 +1
 Tv    -6.51956900 +1    9.2301127 +1   -0.0227949 +1 
 Tv    -6.53449164 +1   -4.5906662 +1    7.9953630 +1 
 Tv    -6.51910350 +1   -4.6211189 +1   -7.9722021 +1 
 

  Optimized PM6_D3H4 data set:
 MERS=(4,4,4) BCC SYMMETRY GNORM=4 PM6-D3H4 THREADS=1
 Gallium arsenide (GaAs) (PM6-D3H4)
  H=-17.0 HR=crc05 Ga-As = 2.448
 Ga     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 As     2.45101349 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Ga     7.35304046 +0   38.9424410 +0    0.0000000 +0     2     1     0
 As     2.45101349 +0   38.9424410 +0  180.0000000 +0     3     2     1
 Ga     4.69333351 +0   58.5178460 +0  -30.0000000 +0     4     3     1
 As     2.45101349 +0   58.5178460 +0  180.0000000 +0     5     4     3
 Ga     7.35304046 +0   38.9424410 +0  120.0000000 +0     6     5     1
 As     2.45101349 +0   38.9424410 +0  180.0000000 +0     7     6     5
 Ga     8.37180484 +0   95.6004090 +0  -73.8978860 +0     8     7     3
 As     2.45101349 +0   95.6004090 +0  180.0000000 +0     9     8     7
 Ga     7.35304046 +0   38.9424410 +0   30.0000000 +0    10     9     5
 As     2.45101349 +0   38.9424410 +0  180.0000000 +0    11    10     9
 Ga     4.69333351 +0   58.5178460 +0  -90.0000000 +0    12    11     5
 As     2.45101349 +0   58.5178460 +0  180.0000000 +0    13    12    11
 Ga     7.35304046 +0   38.9424410 +0  120.0000000 +0    14    13     9
 As     2.45101349 +0   38.9424410 +0  180.0000000 +0    15    14    13
 Ga     9.27938730 +0  116.1182670 +0   13.8978860 +0    16    15    11
 As     2.45101349 +0  116.1182670 +0  180.0000000 +0    17    16    15
 Ga     7.35304046 +0   38.9424410 +0  -90.0000000 +0    18    17     5
 As     2.45101349 +0   38.9424410 +0  180.0000000 +0    19    18    17
 Ga     8.37180484 +0   95.6004090 +0   46.1021140 +0    20    19     3
 As     2.45101349 +0   95.6004090 +0  180.0000000 +0    21    20    19
 Ga     7.35304046 +0   38.9424410 +0  -90.0000000 +0    22    21     9
 As     2.45101349 +0   38.9424410 +0  180.0000000 +0    23    22    21
 Ga     4.69333351 +0   58.5178460 +0   30.0000000 +0    24    23     5
 As     2.45101349 +0   58.5178460 +0  180.0000000 +0    25    24    23
 Ga     7.35304046 +0   38.9424410 +0 -120.0000000 +0    26    25     9
 As     2.45101349 +0   38.9424410 +0  180.0000000 +0    27    26    25
 Ga     8.37180484 +0   95.6004090 +0   46.1021140 +0    28    27    11
 As     2.45101349 +0   95.6004090 +0  180.0000000 +0    29    28    27
 Ga     7.35304046 +0   38.9424410 +0   30.0000000 +0    30    29    25
 As     2.45101349 +0   38.9424410 +0  180.0000000 +0    31    30    29
 Ga     9.27938730 +0  116.1182670 +0  133.8978860 +0    32    31    13
 As     2.45101349 +0  116.1182670 +0  180.0000000 +0    33    32    31
 Ga     7.35304046 +0   38.9424410 +0  -90.0000000 +0    34    33    21
 As     2.45101349 +0   38.9424410 +0  180.0000000 +0    35    34    33
 Ga     4.69333351 +0   58.5178460 +0   60.0000000 +0    36    35    23
 As     2.45101349 +0   58.5178460 +0  180.0000000 +0    37    36    35
 Ga     7.35304046 +0   38.9424410 +0  -90.0000000 +0    38    37    25
 As     2.45101349 +0   38.9424410 +0  180.0000000 +0    39    38    37
 Ga     8.37180484 +0   95.6004090 +0   76.1021140 +0    40    39    27
 As     2.45101349 +0   95.6004090 +0  -28.2724940 +0    41    40    19
 Ga     7.35304046 +0   38.9424410 +0  -90.0000000 +0    42    41    29
 As     2.45101349 +0   38.9424410 +0  180.0000000 +0    43    42    41
 Ga     4.69333351 +0   58.5178460 +0  -90.0000000 +0    44    43    37
 As     2.45101349 +0   58.5178460 +0  180.0000000 +0    45    44    43
 Ga     7.35304046 +0   38.9424410 +0   30.0000000 +0    46    45    43
 As     2.45101349 +0   38.9424410 +0    0.0000000 +0    47    46    25
 Ga     9.27938730 +0  116.1182670 +0  133.8978860 +0    48    47    31
 As     2.45101349 +0  116.1182670 +0   65.4161090 +0    49    48    27
 Ga     7.35304046 +0   38.9424410 +0 -120.0000000 +0    50    49    33
 As     2.45101349 +0   38.9424410 +0  180.0000000 +0    51    50    49
 Ga     8.37180484 +0   95.6004090 +0   76.1021140 +0    52    51    39
 As     2.45101349 +0   95.6004090 +0  180.0000000 +0    53    52    51
 Ga     7.35304046 +0   38.9424410 +0  -90.0000000 +0    54    53    41
 As     2.45101349 +0   38.9424410 +0  180.0000000 +0    55    54    53
 Ga     4.69333351 +0   58.5178460 +0   60.0000000 +0    56    55    43
 As     2.45101349 +0   58.5178460 +0  -33.5573100 +0    57    56    37
 Ga     7.35304046 +0   38.9424410 +0  -90.0000000 +0    58    57    45
 As     2.45101349 +0   38.9424410 +0    0.0000000 +0    59    58    37
 Ga     8.37180484 +0   95.6004090 +0  -73.8978860 +0    60    59    55
 As     2.45101349 +0   95.6004090 +0  180.0000000 +0    61    60    59
 Ga     7.35304046 +0   38.9424410 +0   30.0000000 +0    62    61    57
 As     2.45101349 +0   38.9424410 +0    0.0000000 +0    63    62    41
 XX     4.00248826 +0  122.9789620 +0 -143.4132240 +0     7     6     5
 XX     4.00248826 +0  103.8302250 +0  -88.6167320 +0    29    28    27
 XX     4.00248826 +0   76.1697750 +0   91.3832680 +0    53    52    51
 Tv    11.32074637 +0    0.0000000 +0    0.0000000 +0     1    65     2
 Tv    11.32074637 +0    0.0000000 +0    0.0000000 +0     1    66     2
 Tv    11.32074637 +0    0.0000000 +0    0.0000000 +0     1    67     2
 
   2 19  3.000000000    3
   2 19  1.914854216    5
   2 19  3.415650255    9
   2 19  3.785938897   17
   2 19  1.632993162   65
   2 19  4.618802154   68
   2  1    4    6    8   10   12   14   16   18   20   22
   2  1   24   26   28   30   32   34   36   38   40   42
   2  1   44   46   48   50   52   54   56   58   60   62
   2  1   64
   3  1    7   11   15   19   23   27   31   35   39   43
   3  1   47   51   55   59   63
   5  1   13   25   37   45   57
   9  1   21   29   41   53   61
  17  1   33   49
  65  1   66   67
  68  1   69   70