1071 Gallium arsenide (GaAs)
(Previous) Adamite (Zn2(AsO4)(OH))
(Back) Elements:
Ga 1
As 1
(Z = 32)
(Periodic Table)
(Next) Claudetite (As2O3)
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