Time stamp: Thu Mar 11 08:55:57 2021
Indium arsenide (InAs)
1574 Indium arsenide (InAs)
(Previous) tris(Tetraethylammonium) tris-(1,2-dicyanoethylene-1,2-dithiolato) indate(iii) (EACEIN)
(Back) Elements:
In 1
As 1
(Z = 32)
(Periodic Table)
(Next) Indium hexafluoroarsenate (InAsF6) (ICSD 417952)
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: 6.06 6.06 6.06 90.00 90.00 90.00 27.79 5.670 -14.2 calc'd using PM7
PM7: 6.06 6.06 6.07 90.01 89.96 90.00 27.86 5.655 -14.2 calc'd using PM7 (ref: 0.0)
PM6_D3H4: 5.97 5.97 5.97 90.00 90.00 90.00 26.55 5.934 -20.9 calc'd using PM6_D3H4
X-Ray PM7 PM6_D3H4
|
Calc'd on: Feb 25 2021 @ 22:06:10 |
Feb 23 2021 @ 22:38:31
ARC file |
Feb 28 2021 @ 19:16:46 |
X-Ray data set:
GRADIENTS MERS=(4,4,4) BCC SYMMETRY CHARGE=0 OUTPUT THREADS=1 1SCF
Indium arsenide (InAs)
H=-14.0 hr=crc05
In 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
As 2.62300000 +1 0.0000000 +0 0.0000000 +0 1 0 0
In 7.86900000 +0 38.9424410 +0 0.0000000 +0 2 1 0
As 2.62300000 +0 38.9424410 +0 180.0000000 +0 3 2 1
In 5.02266261 +0 58.5178460 +0 -30.0000000 +0 4 3 1
As 2.62300000 +0 58.5178460 +0 180.0000000 +0 5 4 3
In 7.86900000 +0 38.9424410 +0 120.0000000 +0 6 5 1
As 2.62300000 +0 38.9424410 +0 180.0000000 +0 7 6 5
In 8.95925062 +0 95.6004090 +0 -73.8978860 +0 8 7 3
As 2.62300000 +0 95.6004090 +0 180.0000000 +0 9 8 7
In 7.86900000 +0 38.9424410 +0 30.0000000 +0 10 9 5
As 2.62300000 +0 38.9424410 +0 180.0000000 +0 11 10 9
In 5.02266261 +0 58.5178460 +0 -90.0000000 +0 12 11 5
As 2.62300000 +0 58.5178460 +0 180.0000000 +0 13 12 11
In 7.86900000 +0 38.9424410 +0 120.0000000 +0 14 13 9
As 2.62300000 +0 38.9424410 +0 180.0000000 +0 15 14 13
In 9.93051773 +0 116.1182670 +0 13.8978860 +0 16 15 11
As 2.62300000 +0 116.1182670 +0 180.0000000 +0 17 16 15
In 7.86900000 +0 38.9424410 +0 -90.0000000 +0 18 17 5
As 2.62300000 +0 38.9424410 +0 180.0000000 +0 19 18 17
In 8.95925062 +0 95.6004090 +0 46.1021140 +0 20 19 3
As 2.62300000 +0 95.6004090 +0 180.0000000 +0 21 20 19
In 7.86900000 +0 38.9424410 +0 -90.0000000 +0 22 21 9
As 2.62300000 +0 38.9424410 +0 180.0000000 +0 23 22 21
In 5.02266261 +0 58.5178460 +0 30.0000000 +0 24 23 5
As 2.62300000 +0 58.5178460 +0 180.0000000 +0 25 24 23
In 7.86900000 +0 38.9424410 +0 -120.0000000 +0 26 25 9
As 2.62300000 +0 38.9424410 +0 180.0000000 +0 27 26 25
In 8.95925062 +0 95.6004090 +0 46.1021140 +0 28 27 11
As 2.62300000 +0 95.6004090 +0 180.0000000 +0 29 28 27
In 7.86900000 +0 38.9424410 +0 30.0000000 +0 30 29 25
As 2.62300000 +0 38.9424410 +0 180.0000000 +0 31 30 29
In 9.93051773 +0 116.1182670 +0 133.8978860 +0 32 31 13
As 2.62300000 +0 116.1182670 +0 180.0000000 +0 33 32 31
In 7.86900000 +0 38.9424410 +0 -90.0000000 +0 34 33 21
As 2.62300000 +0 38.9424410 +0 180.0000000 +0 35 34 33
In 5.02266261 +0 58.5178460 +0 60.0000000 +0 36 35 23
As 2.62300000 +0 58.5178460 +0 180.0000000 +0 37 36 35
In 7.86900000 +0 38.9424410 +0 -90.0000000 +0 38 37 25
As 2.62300000 +0 38.9424410 +0 180.0000000 +0 39 38 37
In 8.95925062 +0 95.6004090 +0 76.1021140 +0 40 39 27
As 2.62300000 +0 95.6004090 +0 -28.2724940 +0 41 40 19
In 7.86900000 +0 38.9424410 +0 -90.0000000 +0 42 41 29
As 2.62300000 +0 38.9424410 +0 180.0000000 +0 43 42 41
In 5.02266261 +0 58.5178460 +0 -90.0000000 +0 44 43 37
As 2.62300000 +0 58.5178460 +0 180.0000000 +0 45 44 43
In 7.86900000 +0 38.9424410 +0 30.0000000 +0 46 45 43
As 2.62300000 +0 38.9424410 +0 0.0000000 +0 47 46 25
In 9.93051773 +0 116.1182670 +0 133.8978860 +0 48 47 31
As 2.62300000 +0 116.1182670 +0 65.4161090 +0 49 48 27
In 7.86900000 +0 38.9424410 +0 -120.0000000 +0 50 49 33
As 2.62300000 +0 38.9424410 +0 180.0000000 +0 51 50 49
In 8.95925062 +0 95.6004090 +0 76.1021140 +0 52 51 39
As 2.62300000 +0 95.6004090 +0 180.0000000 +0 53 52 51
In 7.86900000 +0 38.9424410 +0 -90.0000000 +0 54 53 41
As 2.62300000 +0 38.9424410 +0 180.0000000 +0 55 54 53
In 5.02266261 +0 58.5178460 +0 60.0000000 +0 56 55 43
As 2.62300000 +0 58.5178460 +0 -33.5573100 +0 57 56 37
In 7.86900000 +0 38.9424410 +0 -90.0000000 +0 58 57 45
As 2.62300000 +0 38.9424410 +0 0.0000000 +0 59 58 37
In 8.95925062 +0 95.6004090 +0 -73.8978860 +0 60 59 55
As 2.62300000 +0 95.6004090 +0 180.0000000 +0 61 60 59
In 7.86900000 +0 38.9424410 +0 30.0000000 +0 62 61 57
As 2.62300000 +0 38.9424410 +0 0.0000000 +0 63 62 41
XX 4.28334106 +0 122.9789620 +0 -143.4132240 +0 7 6 5
XX 4.28334106 +0 103.8302250 +0 -88.6167320 +0 29 28 27
XX 4.28334106 +0 76.1697750 +0 91.3832680 +0 53 52 51
Tv 12.11511805 +0 0.0000000 +0 0.0000000 +0 1 65 2
Tv 12.11511805 +0 0.0000000 +0 0.0000000 +0 1 66 2
Tv 12.11511805 +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
Optimized PM7 data set:
MERS=(4,4,4) BCC CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Indium arsenide (InAs)
H=-14.0 hr=crc05
In 0.01597678 +1 -0.0158066 +1 0.0200224 +1
As 2.64133242 +1 -0.0193497 +1 0.0266535 +1
In -3.47847173 +1 4.9378419 +1 0.0202449 +1
As -0.85333655 +1 4.9340319 +1 0.0278242 +1
In -3.48711640 +1 1.2228361 +1 2.1569228 +1
As -0.86152134 +1 1.2185818 +1 2.1641100 +1
In -6.98223150 +1 6.1762186 +1 2.1583968 +1
As -4.35660161 +1 6.1711082 +1 2.1646870 +1
In -3.49653715 +1 -2.4923144 +1 4.2944622 +1
As -0.87147690 +1 -2.4965105 +1 4.3011047 +1
In -6.99095864 +1 2.4604319 +1 4.2940344 +1
As -4.36579768 +1 2.4565255 +1 4.3022645 +1
In -7.00007475 +1 -1.2549366 +1 6.4310638 +1
As -4.37432859 +1 -1.2581941 +1 6.4384384 +1
In -10.49449027 +1 3.6986796 +1 6.4315945 +1
As -7.86838109 +1 3.6948006 +1 6.4380726 +1
In -3.48041740 +1 1.2317415 +1 -2.1307730 +1
As -0.85472106 +1 1.2262971 +1 -2.1226914 +1
In -6.97529947 +1 6.1853233 +1 -2.1297830 +1
As -4.34953755 +1 6.1793267 +1 -2.1226258 +1
In -3.48955816 +1 -2.4829434 +1 0.0057726 +1
As -0.86384503 +1 -2.4888418 +1 0.0127827 +1
In -6.98430774 +1 2.4708294 +1 0.0054103 +1
As -4.35834247 +1 2.4652940 +1 0.0139649 +1
In -6.99287710 +1 -1.2454486 +1 2.1434005 +1
As -4.36690831 +1 -1.2506450 +1 2.1518063 +1
In -10.48763496 +1 3.7083921 +1 2.1443727 +1
As -7.86202130 +1 3.7022848 +1 2.1517920 +1
In -7.00275960 +1 -4.9602272 +1 4.2793313 +1
As -4.37698209 +1 -4.9650498 +1 4.2863604 +1
In -10.49686384 +1 -0.0074090 +1 4.2799026 +1
As -7.87098085 +1 -0.0118819 +1 4.2881541 +1
In -3.48320896 +1 -2.4739590 +1 -4.2828858 +1
As -0.85809140 +1 -2.4793564 +1 -4.2756141 +1
In -6.97770397 +1 2.4787484 +1 -4.2829860 +1
As -4.35234186 +1 2.4738871 +1 -4.2745154 +1
In -6.98660184 +1 -1.2360384 +1 -2.1465841 +1
As -4.36060780 +1 -1.2415045 +1 -2.1381131 +1
In -10.48097230 +1 3.7178862 +1 -2.1452475 +1
As -7.85540088 +1 3.7116285 +1 -2.1388451 +1
In -6.99553076 +1 -4.9510092 +1 -0.0089929 +1
As -4.37032701 +1 -4.9568793 +1 -0.0017813 +1
In -10.49082002 +1 0.0022960 +1 -0.0085720 +1
As -7.86517785 +1 -0.0031040 +1 -0.0004357 +1
In -10.49939875 +1 -3.7132255 +1 2.1277502 +1
As -7.87370280 +1 -3.7185980 +1 2.1354009 +1
In -13.99330883 +1 1.2400926 +1 2.1296370 +1
As -11.36764517 +1 1.2347726 +1 2.1363191 +1
In -6.97967132 +1 -1.2284669 +1 -6.4339309 +1
As -4.35383272 +1 -1.2318430 +1 -6.4255431 +1
In -10.47423173 +1 3.7248269 +1 -6.4323801 +1
As -7.84805472 +1 3.7209098 +1 -6.4257882 +1
In -6.98894553 +1 -4.9427594 +1 -4.2973404 +1
As -4.36339715 +1 -4.9467988 +1 -4.2904991 +1
In -10.48347572 +1 0.0098204 +1 -4.2967868 +1
As -7.85789268 +1 0.0064957 +1 -4.2896075 +1
In -10.49190971 +1 -3.7054267 +1 -2.1593372 +1
As -7.86643322 +1 -3.7096287 +1 -2.1515594 +1
In -13.98596238 +1 1.2483741 +1 -2.1584100 +1
As -11.36051327 +1 1.2439434 +1 -2.1514922 +1
In -10.50100623 +1 -7.4200239 +1 -0.0228858 +1
As -7.87492154 +1 -7.4242059 +1 -0.0161970 +1
In -13.99576578 +1 -2.4674235 +1 -0.0231509 +1
As -11.37001717 +1 -2.4703712 +1 -0.0153925 +1
Tv -6.98601606 +1 9.9078719 +1 0.0024205 +1
Tv -7.02409887 +1 -4.9544274 +1 8.5472171 +1
Tv -6.99562854 +1 -4.9203003 +1 -8.6051520 +1
Optimized PM6_D3H4 data set:
GRADIENTS MERS=(4,4,4) BCC SYMMETRY CHARGE=0 EF OUTPUT THREADS=1 PM6-D3H4
Indium arsenide (InAs) (PM6-D3H4)
H=-14.0 hr=crc05 In-As = 2.623
In 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
As 2.58350491 +1 0.0000000 +0 0.0000000 +0 1 0 0
In 7.75051472 +0 38.9424410 +0 0.0000000 +0 2 1 0
As 2.58350491 +0 38.9424410 +0 180.0000000 +0 3 2 1
In 4.94703526 +0 58.5178460 +0 -30.0000000 +0 4 3 1
As 2.58350491 +0 58.5178460 +0 180.0000000 +0 5 4 3
In 7.75051472 +0 38.9424410 +0 120.0000000 +0 6 5 1
As 2.58350491 +0 38.9424410 +0 180.0000000 +0 7 6 5
In 8.82434920 +0 95.6004090 +0 -73.8978860 +0 8 7 3
As 2.58350491 +0 95.6004090 +0 180.0000000 +0 9 8 7
In 7.75051472 +0 38.9424410 +0 30.0000000 +0 10 9 5
As 2.58350491 +0 38.9424410 +0 180.0000000 +0 11 10 9
In 4.94703526 +0 58.5178460 +0 -90.0000000 +0 12 11 5
As 2.58350491 +0 58.5178460 +0 180.0000000 +0 13 12 11
In 7.75051472 +0 38.9424410 +0 120.0000000 +0 14 13 9
As 2.58350491 +0 38.9424410 +0 180.0000000 +0 15 14 13
In 9.78099172 +0 116.1182670 +0 13.8978860 +0 16 15 11
As 2.58350491 +0 116.1182670 +0 180.0000000 +0 17 16 15
In 7.75051472 +0 38.9424410 +0 -90.0000000 +0 18 17 5
As 2.58350491 +0 38.9424410 +0 180.0000000 +0 19 18 17
In 8.82434920 +0 95.6004090 +0 46.1021140 +0 20 19 3
As 2.58350491 +0 95.6004090 +0 180.0000000 +0 21 20 19
In 7.75051472 +0 38.9424410 +0 -90.0000000 +0 22 21 9
As 2.58350491 +0 38.9424410 +0 180.0000000 +0 23 22 21
In 4.94703526 +0 58.5178460 +0 30.0000000 +0 24 23 5
As 2.58350491 +0 58.5178460 +0 180.0000000 +0 25 24 23
In 7.75051472 +0 38.9424410 +0 -120.0000000 +0 26 25 9
As 2.58350491 +0 38.9424410 +0 180.0000000 +0 27 26 25
In 8.82434920 +0 95.6004090 +0 46.1021140 +0 28 27 11
As 2.58350491 +0 95.6004090 +0 180.0000000 +0 29 28 27
In 7.75051472 +0 38.9424410 +0 30.0000000 +0 30 29 25
As 2.58350491 +0 38.9424410 +0 180.0000000 +0 31 30 29
In 9.78099172 +0 116.1182670 +0 133.8978860 +0 32 31 13
As 2.58350491 +0 116.1182670 +0 180.0000000 +0 33 32 31
In 7.75051472 +0 38.9424410 +0 -90.0000000 +0 34 33 21
As 2.58350491 +0 38.9424410 +0 180.0000000 +0 35 34 33
In 4.94703526 +0 58.5178460 +0 60.0000000 +0 36 35 23
As 2.58350491 +0 58.5178460 +0 180.0000000 +0 37 36 35
In 7.75051472 +0 38.9424410 +0 -90.0000000 +0 38 37 25
As 2.58350491 +0 38.9424410 +0 180.0000000 +0 39 38 37
In 8.82434920 +0 95.6004090 +0 76.1021140 +0 40 39 27
As 2.58350491 +0 95.6004090 +0 -28.2724940 +0 41 40 19
In 7.75051472 +0 38.9424410 +0 -90.0000000 +0 42 41 29
As 2.58350491 +0 38.9424410 +0 180.0000000 +0 43 42 41
In 4.94703526 +0 58.5178460 +0 -90.0000000 +0 44 43 37
As 2.58350491 +0 58.5178460 +0 180.0000000 +0 45 44 43
In 7.75051472 +0 38.9424410 +0 30.0000000 +0 46 45 43
As 2.58350491 +0 38.9424410 +0 0.0000000 +0 47 46 25
In 9.78099172 +0 116.1182670 +0 133.8978860 +0 48 47 31
As 2.58350491 +0 116.1182670 +0 65.4161090 +0 49 48 27
In 7.75051472 +0 38.9424410 +0 -120.0000000 +0 50 49 33
As 2.58350491 +0 38.9424410 +0 180.0000000 +0 51 50 49
In 8.82434920 +0 95.6004090 +0 76.1021140 +0 52 51 39
As 2.58350491 +0 95.6004090 +0 180.0000000 +0 53 52 51
In 7.75051472 +0 38.9424410 +0 -90.0000000 +0 54 53 41
As 2.58350491 +0 38.9424410 +0 180.0000000 +0 55 54 53
In 4.94703526 +0 58.5178460 +0 60.0000000 +0 56 55 43
As 2.58350491 +0 58.5178460 +0 -33.5573100 +0 57 56 37
In 7.75051472 +0 38.9424410 +0 -90.0000000 +0 58 57 45
As 2.58350491 +0 38.9424410 +0 0.0000000 +0 59 58 37
In 8.82434920 +0 95.6004090 +0 -73.8978860 +0 60 59 55
As 2.58350491 +0 95.6004090 +0 180.0000000 +0 61 60 59
In 7.75051472 +0 38.9424410 +0 30.0000000 +0 62 61 57
As 2.58350491 +0 38.9424410 +0 0.0000000 +0 63 62 41
XX 4.21884585 +0 122.9789620 +0 -143.4132240 +0 7 6 5
XX 4.21884585 +0 103.8302250 +0 -88.6167320 +0 29 28 27
XX 4.21884585 +0 76.1697750 +0 91.3832680 +0 53 52 51
Tv 11.93269803 +0 0.0000000 +0 0.0000000 +0 1 65 2
Tv 11.93269803 +0 0.0000000 +0 0.0000000 +0 1 66 2
Tv 11.93269803 +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