Time stamp: Thu Mar 11 08:55:57 2021
Gallium arsenide (GaAs)
1140 Gallium arsenide (GaAs)
(Previous) Adamite (Zn2(AsO4)(OH))
(Back) Elements:
Ga 1
As 1
(Z = 32)
(Periodic Table)
(Next) Arsenic(v) pentoxide (As2O5) (ICSD 987)
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 25 2021 @ 20:53:01 |
Feb 23 2021 @ 19:29:13
ARC file |
Feb 24 2021 @ 22:58:22 |
X-Ray data set:
GRADIENTS MERS=(4,4,4) BCC CHARGE=0 OUTPUT THREADS=1 1SCF
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 CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
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 CHARGE=0 EF OUTPUT THREADS=1 PM6-D3H4 GRADIENTS
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 2.45101252 +1 0.0000000 +0 0.0000000 +0 1 0 0
Ga 7.35303757 +0 38.9424410 +0 0.0000000 +0 2 1 0
As 2.45101252 +0 38.9424410 +0 180.0000000 +0 3 2 1
Ga 4.69333166 +0 58.5178460 +0 -30.0000000 +0 4 3 1
As 2.45101252 +0 58.5178460 +0 180.0000000 +0 5 4 3
Ga 7.35303757 +0 38.9424410 +0 120.0000000 +0 6 5 1
As 2.45101252 +0 38.9424410 +0 180.0000000 +0 7 6 5
Ga 8.37180155 +0 95.6004090 +0 -73.8978860 +0 8 7 3
As 2.45101252 +0 95.6004090 +0 180.0000000 +0 9 8 7
Ga 7.35303757 +0 38.9424410 +0 30.0000000 +0 10 9 5
As 2.45101252 +0 38.9424410 +0 180.0000000 +0 11 10 9
Ga 4.69333166 +0 58.5178460 +0 -90.0000000 +0 12 11 5
As 2.45101252 +0 58.5178460 +0 180.0000000 +0 13 12 11
Ga 7.35303757 +0 38.9424410 +0 120.0000000 +0 14 13 9
As 2.45101252 +0 38.9424410 +0 180.0000000 +0 15 14 13
Ga 9.27938365 +0 116.1182670 +0 13.8978860 +0 16 15 11
As 2.45101252 +0 116.1182670 +0 180.0000000 +0 17 16 15
Ga 7.35303757 +0 38.9424410 +0 -90.0000000 +0 18 17 5
As 2.45101252 +0 38.9424410 +0 180.0000000 +0 19 18 17
Ga 8.37180155 +0 95.6004090 +0 46.1021140 +0 20 19 3
As 2.45101252 +0 95.6004090 +0 180.0000000 +0 21 20 19
Ga 7.35303757 +0 38.9424410 +0 -90.0000000 +0 22 21 9
As 2.45101252 +0 38.9424410 +0 180.0000000 +0 23 22 21
Ga 4.69333166 +0 58.5178460 +0 30.0000000 +0 24 23 5
As 2.45101252 +0 58.5178460 +0 180.0000000 +0 25 24 23
Ga 7.35303757 +0 38.9424410 +0 -120.0000000 +0 26 25 9
As 2.45101252 +0 38.9424410 +0 180.0000000 +0 27 26 25
Ga 8.37180155 +0 95.6004090 +0 46.1021140 +0 28 27 11
As 2.45101252 +0 95.6004090 +0 180.0000000 +0 29 28 27
Ga 7.35303757 +0 38.9424410 +0 30.0000000 +0 30 29 25
As 2.45101252 +0 38.9424410 +0 180.0000000 +0 31 30 29
Ga 9.27938365 +0 116.1182670 +0 133.8978860 +0 32 31 13
As 2.45101252 +0 116.1182670 +0 180.0000000 +0 33 32 31
Ga 7.35303757 +0 38.9424410 +0 -90.0000000 +0 34 33 21
As 2.45101252 +0 38.9424410 +0 180.0000000 +0 35 34 33
Ga 4.69333166 +0 58.5178460 +0 60.0000000 +0 36 35 23
As 2.45101252 +0 58.5178460 +0 180.0000000 +0 37 36 35
Ga 7.35303757 +0 38.9424410 +0 -90.0000000 +0 38 37 25
As 2.45101252 +0 38.9424410 +0 180.0000000 +0 39 38 37
Ga 8.37180155 +0 95.6004090 +0 76.1021140 +0 40 39 27
As 2.45101252 +0 95.6004090 +0 -28.2724940 +0 41 40 19
Ga 7.35303757 +0 38.9424410 +0 -90.0000000 +0 42 41 29
As 2.45101252 +0 38.9424410 +0 180.0000000 +0 43 42 41
Ga 4.69333166 +0 58.5178460 +0 -90.0000000 +0 44 43 37
As 2.45101252 +0 58.5178460 +0 180.0000000 +0 45 44 43
Ga 7.35303757 +0 38.9424410 +0 30.0000000 +0 46 45 43
As 2.45101252 +0 38.9424410 +0 0.0000000 +0 47 46 25
Ga 9.27938365 +0 116.1182670 +0 133.8978860 +0 48 47 31
As 2.45101252 +0 116.1182670 +0 65.4161090 +0 49 48 27
Ga 7.35303757 +0 38.9424410 +0 -120.0000000 +0 50 49 33
As 2.45101252 +0 38.9424410 +0 180.0000000 +0 51 50 49
Ga 8.37180155 +0 95.6004090 +0 76.1021140 +0 52 51 39
As 2.45101252 +0 95.6004090 +0 180.0000000 +0 53 52 51
Ga 7.35303757 +0 38.9424410 +0 -90.0000000 +0 54 53 41
As 2.45101252 +0 38.9424410 +0 180.0000000 +0 55 54 53
Ga 4.69333166 +0 58.5178460 +0 60.0000000 +0 56 55 43
As 2.45101252 +0 58.5178460 +0 -33.5573100 +0 57 56 37
Ga 7.35303757 +0 38.9424410 +0 -90.0000000 +0 58 57 45
As 2.45101252 +0 38.9424410 +0 0.0000000 +0 59 58 37
Ga 8.37180155 +0 95.6004090 +0 -73.8978860 +0 60 59 55
As 2.45101252 +0 95.6004090 +0 180.0000000 +0 61 60 59
Ga 7.35303757 +0 38.9424410 +0 30.0000000 +0 62 61 57
As 2.45101252 +0 38.9424410 +0 0.0000000 +0 63 62 41
XX 4.00248669 +0 122.9789620 +0 -143.4132240 +0 7 6 5
XX 4.00248669 +0 103.8302250 +0 -88.6167320 +0 29 28 27
XX 4.00248669 +0 76.1697750 +0 91.3832680 +0 53 52 51
Tv 11.32074192 +0 0.0000000 +0 0.0000000 +0 1 65 2
Tv 11.32074192 +0 0.0000000 +0 0.0000000 +0 1 66 2
Tv 11.32074192 +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