1071 Gallium arsenide (GaAs)

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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         -327.6 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:   -17.0)
                                       PM6:     5.66   5.66   5.66  90.00  90.00  90.00     22.61  5.311          -35.5 calc'd using PM6
                                  X-Ray                                             PM7                                            PM6
  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 +0  120.0000000 +0     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 +0   38.9424410 +0  -90.0000000 +0    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 +0   95.6004090 +0   46.1021140 +0    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 +0   38.9424410 +0  -90.0000000 +0    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 +0   38.9424410 +0  -90.0000000 +0    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 +0   38.9424410 +0  -90.0000000 +0    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 +0  122.9789620 +0 -143.4132240 +0     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  -0.00444242 +1  -0.00210538 +1
 As     2.45036092 +1  -0.00879338 +1  -0.00070153 +1
 Ga    -3.26111704 +1   4.61206607 +1  -0.01200465 +1
 As    -0.81513153 +1   4.61045498 +1  -0.01258428 +1
 Ga    -3.26217300 +1   1.15521447 +1   1.98743399 +1
 As    -0.81735265 +1   1.15412302 +1   1.98897364 +1
 Ga    -6.52517011 +1   5.77115668 +1   1.97908178 +1
 As    -4.07886431 +1   5.76721140 +1   1.98194123 +1
 Ga    -3.26791033 +1  -2.29847504 +1   3.99457826 +1
 As    -0.82263149 +1  -2.29703571 +1   3.99338925 +1
 Ga    -6.52540133 +1   2.31481118 +1   3.98139018 +1
 As    -4.07984414 +1   2.31140663 +1   3.98034559 +1
 Ga    -6.53059150 +1  -1.13530587 +1   5.98745870 +1
 As    -4.08494466 +1  -1.13957764 +1   5.98708606 +1
 Ga    -9.78670555 +1   3.47205598 +1   5.97497825 +1
 As    -7.34073754 +1   3.47282043 +1   5.97476778 +1
 Ga    -3.25613699 +1   1.14688050 +1  -1.99744691 +1
 As    -0.81098759 +1   1.14746004 +1  -1.99887088 +1
 Ga    -6.52161602 +1   5.76339237 +1  -2.01347505 +1
 As    -4.07609648 +1   5.75897362 +1  -2.01157261 +1
 Ga    -3.26536457 +1  -2.30433155 +1   0.00483392 +1
 As    -0.81939796 +1  -2.30683961 +1   0.00254597 +1
 Ga    -6.52199575 +1   2.31019198 +1  -0.00636408 +1
 As    -4.07664420 +1   2.30637604 +1  -0.00845090 +1
 Ga    -6.52853625 +1  -1.14484136 +1   1.99792160 +1
 As    -4.08308626 +1  -1.14775815 +1   1.99689356 +1
 Ga    -9.78567141 +1   3.46778598 +1   1.98574265 +1
 As    -7.34056029 +1   3.46600028 +1   1.98513942 +1
 Ga    -6.52962047 +1  -4.59849752 +1   4.00034866 +1
 As    -4.08396552 +1  -4.60311959 +1   4.00169618 +1
 Ga    -9.79237380 +1   0.01035359 +1   3.99015537 +1
 As    -7.34673340 +1   0.01194651 +1   3.98944534 +1
 Ga    -3.26185307 +1  -2.31061568 +1  -3.98605207 +1
 As    -0.81623274 +1  -2.31260423 +1  -3.98789665 +1
 Ga    -6.51647318 +1   2.29958115 +1  -3.99458274 +1
 As    -4.07163665 +1   2.29466334 +1  -3.99573046 +1
 Ga    -6.52250495 +1  -1.14980514 +1  -1.99072472 +1
 As    -4.07795559 +1  -1.15517548 +1  -1.99337701 +1
 Ga    -9.78327047 +1   3.46182180 +1  -2.00379404 +1
 As    -7.33777580 +1   3.45895880 +1  -2.00452282 +1
 Ga    -6.52753656 +1  -4.60619076 +1   0.01006040 +1
 As    -4.08218042 +1  -4.60857854 +1   0.01152811 +1
 Ga    -9.78586687 +1   0.00712933 +1  -0.00016614 +1
 As    -7.34071906 +1   0.00674968 +1   0.00094162 +1
 Ga    -9.79008470 +1  -3.44995586 +1   2.00274884 +1
 As    -7.34489640 +1  -3.44954546 +1   2.00256112 +1
 Ga   -13.04847840 +1   1.16702715 +1   1.99091020 +1
 As   -10.60346527 +1   1.16341582 +1   1.99269608 +1
 Ga    -6.52097410 +1  -1.16034280 +1  -5.98360967 +1
 As    -4.07476472 +1  -1.16403727 +1  -5.98586965 +1
 Ga    -9.77452754 +1   3.45132434 +1  -5.99098901 +1
 As    -7.32927333 +1   3.45053068 +1  -5.99282552 +1
 Ga    -6.52335103 +1  -4.61179833 +1  -3.97936040 +1
 As    -4.07756981 +1  -4.61612850 +1  -3.97867993 +1
 Ga    -9.78110814 +1  -0.00406662 +1  -3.99061818 +1
 As    -7.33594960 +1  -0.00381323 +1  -3.99146479 +1
 Ga    -9.78463131 +1  -3.45488794 +1  -1.98892909 +1
 As    -7.33971516 +1  -3.45456574 +1  -1.98588090 +1
 Ga   -13.04332875 +1   1.15866421 +1  -2.00285545 +1
 As   -10.59799726 +1   1.15633722 +1  -1.99916231 +1
 Ga    -9.78827879 +1  -6.91129085 +1   0.01518623 +1
 As    -7.34137726 +1  -6.91195409 +1   0.01384683 +1
 Ga   -13.04634578 +1  -2.29498064 +1   0.00612256 +1
 As   -10.60126722 +1  -2.29750279 +1   0.00459608 +1
 Tv    -6.51956900 +1   9.23011272 +1  -0.02279492 +1 
 Tv    -6.53449164 +1  -4.59066623 +1   7.99536301 +1 
 Tv    -6.51910350 +1  -4.62111892 +1  -7.97220214 +1 
 

  Optimized PM6 data set:
 MERS=(4,4,4) BCC SYMMETRY GNORM=4 PM6
 Gallium arsenide (GaAs)
  H=-17.0 HR=crc05 Ga-As = 2.448
 Ga     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 As     2.44894559 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Ga     7.34683676 +0   38.9424410 +0    0.0000000 +0     2     1     0
 As     2.44894559 +0   38.9424410 +0  180.0000000 +0     3     2     1
 Ga     4.68937378 +0   58.5178460 +0  -30.0000000 +0     4     3     1
 As     2.44894559 +0   58.5178460 +0  180.0000000 +0     5     4     3
 Ga     7.34683676 +0   38.9424410 +0  120.0000000 +0     6     5     1
 As     2.44894559 +0   38.9424410 +0  180.0000000 +0     7     6     5
 Ga     8.36474162 +0   95.6004090 +0  -73.8978860 +0     8     7     3
 As     2.44894559 +0   95.6004090 +0  180.0000000 +0     9     8     7
 Ga     7.34683676 +0   38.9424410 +0   30.0000000 +0    10     9     5
 As     2.44894559 +0   38.9424410 +0  180.0000000 +0    11    10     9
 Ga     4.68937378 +0   58.5178460 +0  -90.0000000 +0    12    11     5
 As     2.44894559 +0   58.5178460 +0  180.0000000 +0    13    12    11
 Ga     7.34683676 +0   38.9424410 +0  120.0000000 +0    14    13     9
 As     2.44894559 +0   38.9424410 +0  180.0000000 +0    15    14    13
 Ga     9.27155835 +0  116.1182670 +0   13.8978860 +0    16    15    11
 As     2.44894559 +0  116.1182670 +0  180.0000000 +0    17    16    15
 Ga     7.34683676 +0   38.9424410 +0  -90.0000000 +0    18    17     5
 As     2.44894559 +0   38.9424410 +0  180.0000000 +0    19    18    17
 Ga     8.36474162 +0   95.6004090 +0   46.1021140 +0    20    19     3
 As     2.44894559 +0   95.6004090 +0  180.0000000 +0    21    20    19
 Ga     7.34683676 +0   38.9424410 +0  -90.0000000 +0    22    21     9
 As     2.44894559 +0   38.9424410 +0  180.0000000 +0    23    22    21
 Ga     4.68937378 +0   58.5178460 +0   30.0000000 +0    24    23     5
 As     2.44894559 +0   58.5178460 +0  180.0000000 +0    25    24    23
 Ga     7.34683676 +0   38.9424410 +0 -120.0000000 +0    26    25     9
 As     2.44894559 +0   38.9424410 +0  180.0000000 +0    27    26    25
 Ga     8.36474162 +0   95.6004090 +0   46.1021140 +0    28    27    11
 As     2.44894559 +0   95.6004090 +0  180.0000000 +0    29    28    27
 Ga     7.34683676 +0   38.9424410 +0   30.0000000 +0    30    29    25
 As     2.44894559 +0   38.9424410 +0  180.0000000 +0    31    30    29
 Ga     9.27155835 +0  116.1182670 +0  133.8978860 +0    32    31    13
 As     2.44894559 +0  116.1182670 +0  180.0000000 +0    33    32    31
 Ga     7.34683676 +0   38.9424410 +0  -90.0000000 +0    34    33    21
 As     2.44894559 +0   38.9424410 +0  180.0000000 +0    35    34    33
 Ga     4.68937378 +0   58.5178460 +0   60.0000000 +0    36    35    23
 As     2.44894559 +0   58.5178460 +0  180.0000000 +0    37    36    35
 Ga     7.34683676 +0   38.9424410 +0  -90.0000000 +0    38    37    25
 As     2.44894559 +0   38.9424410 +0  180.0000000 +0    39    38    37
 Ga     8.36474162 +0   95.6004090 +0   76.1021140 +0    40    39    27
 As     2.44894559 +0   95.6004090 +0  -28.2724940 +0    41    40    19
 Ga     7.34683676 +0   38.9424410 +0  -90.0000000 +0    42    41    29
 As     2.44894559 +0   38.9424410 +0  180.0000000 +0    43    42    41
 Ga     4.68937378 +0   58.5178460 +0  -90.0000000 +0    44    43    37
 As     2.44894559 +0   58.5178460 +0  180.0000000 +0    45    44    43
 Ga     7.34683676 +0   38.9424410 +0   30.0000000 +0    46    45    43
 As     2.44894559 +0   38.9424410 +0    0.0000000 +0    47    46    25
 Ga     9.27155835 +0  116.1182670 +0  133.8978860 +0    48    47    31
 As     2.44894559 +0  116.1182670 +0   65.4161090 +0    49    48    27
 Ga     7.34683676 +0   38.9424410 +0 -120.0000000 +0    50    49    33
 As     2.44894559 +0   38.9424410 +0  180.0000000 +0    51    50    49
 Ga     8.36474162 +0   95.6004090 +0   76.1021140 +0    52    51    39
 As     2.44894559 +0   95.6004090 +0  180.0000000 +0    53    52    51
 Ga     7.34683676 +0   38.9424410 +0  -90.0000000 +0    54    53    41
 As     2.44894559 +0   38.9424410 +0  180.0000000 +0    55    54    53
 Ga     4.68937378 +0   58.5178460 +0   60.0000000 +0    56    55    43
 As     2.44894559 +0   58.5178460 +0  -33.5573100 +0    57    56    37
 Ga     7.34683676 +0   38.9424410 +0  -90.0000000 +0    58    57    45
 As     2.44894559 +0   38.9424410 +0    0.0000000 +0    59    58    37
 Ga     8.36474162 +0   95.6004090 +0  -73.8978860 +0    60    59    55
 As     2.44894559 +0   95.6004090 +0  180.0000000 +0    61    60    59
 Ga     7.34683676 +0   38.9424410 +0   30.0000000 +0    62    61    57
 As     2.44894559 +0   38.9424410 +0    0.0000000 +0    63    62    41
 XX     3.99911140 +0  122.9789620 +0 -143.4132240 +0     7     6     5
 XX     3.99911140 +0  103.8302250 +0  -88.6167320 +0    29    28    27
 XX     3.99911140 +0   76.1697750 +0   91.3832680 +0    53    52    51
 Tv    11.31119515 +0    0.0000000 +0    0.0000000 +0     1    65     2
 Tv    11.31119515 +0    0.0000000 +0    0.0000000 +0     1    66     2
 Tv    11.31119515 +0    0.0000000 +0    0.0000000 +0     1    67     2