1060 Aluminum arsenide (AlAs)
(Previous) Sodium hydrogen arsenate heptahydrate (Na2HAsO4 7(H2O))
(Back) Elements:
Al 1
As 1
(Z = 32)
(Periodic Table)
(Next) Realgar (AsS)
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: 5.66 5.66 5.66 90.00 90.00 90.00 22.67 3.733 -23.4 calc'd using PM7
PM7: 5.65 5.65 5.65 89.99 90.01 89.99 22.54 3.754 -26.9 calc'd using PM7 (ref: -35.4)
PM6: 7.65 7.68 7.54 97.12 85.60 92.62 54.74 1.546 158.1 calc'd using PM6
X-Ray PM7 PM6
X-Ray data set:
1SCF OPT MERS=(4,4,4) BCC GNORM=4
Aluminum arsenide (AlAs)
h=-35.4 hr=crcsemi
Al 0.00000000 +1 0.00000000 +1 0.00000000 +1
As -2.45084804 +1 0.00000000 +1 0.00000000 +1
Al 3.26779736 +1 4.62136329 +1 0.00000000 +1
As 0.81694932 +1 4.62136329 +1 0.00000000 +1
Al 3.26779736 +1 1.15534082 +1 -2.00110900 +1
As 0.81694932 +1 1.15534082 +1 -2.00110900 +1
Al 6.53559472 +1 5.77670411 +1 -2.00110900 +1
As 4.08474668 +1 5.77670411 +1 -2.00110900 +1
Al 3.26779736 +1 -2.31068164 +1 -4.00221801 +1
As 0.81694932 +1 -2.31068164 +1 -4.00221801 +1
Al 6.53559472 +1 2.31068164 +1 -4.00221801 +1
As 4.08474668 +1 2.31068164 +1 -4.00221801 +1
Al 6.53559472 +1 -1.15534082 +1 -6.00332701 +1
As 4.08474668 +1 -1.15534082 +1 -6.00332701 +1
Al 9.80339208 +1 3.46602247 +1 -6.00332701 +1
As 7.35254404 +1 3.46602247 +1 -6.00332701 +1
Al 3.26779736 +1 1.15534082 +1 2.00110900 +1
As 0.81694932 +1 1.15534082 +1 2.00110900 +1
Al 6.53559472 +1 5.77670411 +1 2.00110900 +1
As 4.08474668 +1 5.77670411 +1 2.00110900 +1
Al 3.26779736 +1 -2.31068164 +1 0.00000000 +1
As 0.81694932 +1 -2.31068164 +1 0.00000000 +1
Al 6.53559472 +1 2.31068164 +1 0.00000000 +1
As 4.08474668 +1 2.31068164 +1 0.00000000 +1
Al 6.53559472 +1 -1.15534082 +1 -2.00110900 +1
As 4.08474668 +1 -1.15534082 +1 -2.00110900 +1
Al 9.80339208 +1 3.46602247 +1 -2.00110900 +1
As 7.35254404 +1 3.46602247 +1 -2.00110900 +1
Al 6.53559472 +1 -4.62136329 +1 -4.00221801 +1
As 4.08474668 +1 -4.62136329 +1 -4.00221801 +1
Al 9.80339208 +1 0.00000000 +1 -4.00221801 +1
As 7.35254404 +1 0.00000000 +1 -4.00221801 +1
Al 3.26779736 +1 -2.31068164 +1 4.00221801 +1
As 0.81694932 +1 -2.31068164 +1 4.00221801 +1
Al 6.53559472 +1 2.31068164 +1 4.00221801 +1
As 4.08474668 +1 2.31068164 +1 4.00221801 +1
Al 6.53559472 +1 -1.15534082 +1 2.00110900 +1
As 4.08474668 +1 -1.15534082 +1 2.00110900 +1
Al 9.80339208 +1 3.46602247 +1 2.00110900 +1
As 7.35254404 +1 3.46602247 +1 2.00110900 +1
Al 6.53559472 +1 -4.62136329 +1 0.00000000 +1
As 4.08474668 +1 -4.62136329 +1 0.00000000 +1
Al 9.80339208 +1 0.00000000 +1 0.00000000 +1
As 7.35254404 +1 0.00000000 +1 0.00000000 +1
Al 9.80339208 +1 -3.46602247 +1 -2.00110900 +1
As 7.35254404 +1 -3.46602247 +1 -2.00110900 +1
Al 13.07118944 +1 1.15534082 +1 -2.00110900 +1
As 10.62034140 +1 1.15534082 +1 -2.00110900 +1
Al 6.53559472 +1 -1.15534082 +1 6.00332701 +1
As 4.08474668 +1 -1.15534082 +1 6.00332701 +1
Al 9.80339208 +1 3.46602247 +1 6.00332701 +1
As 7.35254404 +1 3.46602247 +1 6.00332701 +1
Al 6.53559472 +1 -4.62136329 +1 4.00221801 +1
As 4.08474668 +1 -4.62136329 +1 4.00221801 +1
Al 9.80339208 +1 0.00000000 +1 4.00221801 +1
As 7.35254404 +1 0.00000000 +1 4.00221801 +1
Al 9.80339208 +1 -3.46602247 +1 2.00110900 +1
As 7.35254404 +1 -3.46602247 +1 2.00110900 +1
Al 13.07118944 +1 1.15534082 +1 2.00110900 +1
As 10.62034140 +1 1.15534082 +1 2.00110900 +1
Al 9.80339208 +1 -6.93204494 +1 0.00000000 +1
As 7.35254404 +1 -6.93204494 +1 0.00000000 +1
Al 13.07118944 +1 -2.31068164 +1 0.00000000 +1
As 10.62034140 +1 -2.31068164 +1 0.00000000 +1
Tv 6.53559472 +1 9.24272658 +1 0.00000000 +1
Tv 6.53559472 +1 -4.62136329 +1 -8.00443602 +1
Tv 6.53559472 +1 -4.62136329 +1 8.00443602 +1
Optimized PM7 data set:
OPT MERS=(4,4,4) BCC GNORM=4
Aluminum arsenide (AlAs)
h=-35.4 hr=crcsemi
Al 0.01450960 +1 0.00621122 +1 -0.00371998 +1
As -2.43152302 +1 0.00992090 +1 -0.00597621 +1
Al 3.28020862 +1 4.61799393 +1 -0.00522947 +1
As 0.83189160 +1 4.61646529 +1 -0.00606711 +1
Al 3.28139736 +1 1.15686942 +1 -2.00176429 +1
As 0.83457297 +1 1.15616420 +1 -2.00131688 +1
Al 6.54375499 +1 5.76775217 +1 -2.00057844 +1
As 4.09795937 +1 5.77103197 +1 -2.00155876 +1
Al 3.27550115 +1 -2.30380999 +1 -3.99724616 +1
As 0.82886353 +1 -2.30490585 +1 -3.99717844 +1
Al 6.54370448 +1 2.30691768 +1 -3.99997187 +1
As 4.09791389 +1 2.30887194 +1 -3.99870192 +1
Al 6.54108063 +1 -1.15653797 +1 -5.99350407 +1
As 4.09435978 +1 -1.15081076 +1 -5.99405681 +1
Al 9.80896505 +1 3.45929164 +1 -5.99982916 +1
As 7.36084653 +1 3.45879945 +1 -5.99960694 +1
Al 3.27542688 +1 1.15716542 +1 1.99472586 +1
As 0.82854229 +1 1.15771346 +1 1.99506214 +1
Al 6.53990351 +1 5.76769032 +1 1.99460727 +1
As 4.09432767 +1 5.77164259 +1 1.99273099 +1
Al 3.27316194 +1 -2.30424904 +1 -0.00225256 +1
As 0.82423383 +1 -2.30398697 +1 -0.00065529 +1
Al 6.54040236 +1 2.30826949 +1 -0.00295663 +1
As 4.09260667 +1 2.31066300 +1 -0.00201207 +1
Al 6.53733783 +1 -1.15309800 +1 -1.99954490 +1
As 4.08986064 +1 -1.15188944 +1 -1.99898976 +1
Al 9.80462824 +1 3.46051823 +1 -2.00088934 +1
As 7.35817716 +1 3.45938011 +1 -1.99976308 +1
Al 6.53518980 +1 -4.61750752 +1 -3.99291716 +1
As 4.08943546 +1 -4.61181260 +1 -3.99559109 +1
Al 9.80169839 +1 -0.00261775 +1 -3.99673761 +1
As 7.35567243 +1 -0.00133953 +1 -3.99578280 +1
Al 3.26967821 +1 -2.30537346 +1 3.99356842 +1
As 0.82175355 +1 -2.30182891 +1 3.99596894 +1
Al 6.53610324 +1 2.30673669 +1 3.99318663 +1
As 4.08911091 +1 2.31250547 +1 3.99232520 +1
Al 6.53346781 +1 -1.15345001 +1 1.99635317 +1
As 4.08718577 +1 -1.15072336 +1 1.99581515 +1
Al 9.79978118 +1 3.45858655 +1 1.99496259 +1
As 7.35269737 +1 3.46062810 +1 1.99556194 +1
Al 6.53149076 +1 -4.61280130 +1 0.00157927 +1
As 4.08427174 +1 -4.61278560 +1 -0.00123107 +1
Al 9.79747670 +1 -0.00033169 +1 0.00095317 +1
As 7.35132294 +1 0.00012350 +1 -0.00036312 +1
Al 9.79545623 +1 -3.46247371 +1 -1.99645111 +1
As 7.34936874 +1 -3.46216556 +1 -1.99535173 +1
Al 13.06430117 +1 1.14616331 +1 -1.99530493 +1
As 10.61576591 +1 1.14972973 +1 -1.99701510 +1
Al 6.53112992 +1 -1.15292449 +1 5.99239052 +1
As 4.08446535 +1 -1.14834622 +1 5.98958289 +1
Al 9.79757917 +1 3.46193716 +1 5.99346981 +1
As 7.34933790 +1 3.46147900 +1 5.99373098 +1
Al 6.52915911 +1 -4.61599296 +1 3.99666704 +1
As 4.08312868 +1 -4.61175187 +1 3.99543000 +1
Al 9.79491528 +1 -0.00007579 +1 3.99537829 +1
As 7.34810945 +1 -0.00020237 +1 3.99402904 +1
Al 9.79296847 +1 -3.45999250 +1 2.00086432 +1
As 7.34672818 +1 -3.46084727 +1 1.99951806 +1
Al 13.06009043 +1 1.14822559 +1 1.99860519 +1
As 10.61285133 +1 1.15127707 +1 1.99784618 +1
Al 9.79191295 +1 -6.91950582 +1 0.00185809 +1
As 7.34594477 +1 -6.92063393 +1 0.00142234 +1
Al 13.05878894 +1 -2.31400338 +1 0.00200218 +1
As 10.60974909 +1 -2.30853533 +1 0.00080533 +1
Tv 6.53408701 +1 9.22191328 +1 0.00070588 +1
Tv 6.52518151 +1 -4.62151480 +1 -7.98116122 +1
Tv 6.51120544 +1 -4.61582106 +1 7.99417828 +1
Optimized PM6 data set:
PM6 OPT MERS=(4,4,4) BCC GNORM=4
Aluminum arsenide (AlAs)
h=-35.4 hr=crcsemi
Al -0.69677362 +1 0.99736838 +1 -1.68598537 +1
As -2.51480922 +1 0.11210021 +1 -0.84050499 +1
Al 2.86333362 +1 8.53816272 +1 -3.24877982 +1
As -0.31679192 +1 4.99890577 +1 0.51857370 +1
Al 2.37132732 +1 0.08271188 +1 -2.75547006 +1
As 1.02666875 +1 1.80572445 +1 -2.91542432 +1
Al 7.29245833 +1 5.91232714 +1 -2.88679629 +1
As 4.41102852 +1 9.48038046 +1 -3.61135781 +1
Al 3.21050067 +1 -3.17457687 +1 -3.40072494 +1
As -1.90021679 +1 -2.17054861 +1 -5.61756066 +1
Al 4.82578990 +1 4.23697087 +1 -4.42122976 +1
As 2.69140865 +1 4.26950397 +1 -4.75949770 +1
Al 6.89308707 +1 -3.62722034 +1 -8.95199761 +1
As 4.68517438 +1 -3.44054005 +1 -9.33169850 +1
Al 10.59101429 +1 3.40112405 +1 -11.34750185 +1
As 8.49427570 +1 4.06856955 +1 -11.40121770 +1
Al 2.67867276 +1 2.30994636 +1 2.40839923 +1
As 2.03743011 +1 1.34937534 +1 4.31958424 +1
Al 6.58914690 +1 7.81289695 +1 -0.13681862 +1
As 5.67593860 +1 7.73651452 +1 1.86181306 +1
Al 3.18670417 +1 -5.62831876 +1 1.25107862 +1
As -1.33989944 +1 -4.28326773 +1 -3.18448310 +1
Al 4.94717616 +1 2.42456014 +1 -0.12447261 +1
As 3.07176189 +1 3.39131550 +1 0.48587982 +1
Al 8.44254446 +1 -2.07643566 +1 -3.52836646 +1
As 4.10121803 +1 -1.39377629 +1 -2.56258393 +1
Al 11.88811515 +1 5.91507131 +1 -1.21938050 +1
As 7.00930370 +1 3.95948609 +1 -3.82810444 +1
Al 7.07872475 +1 -5.09604865 +1 -4.10265768 +1
As 2.62962857 +1 -5.26175214 +1 -4.22638171 +1
Al 10.65652286 +1 0.46689716 +1 -3.49762723 +1
As 9.01822582 +1 -0.31442707 +1 -4.75036305 +1
Al 0.28086385 +1 -2.75123181 +1 6.32310801 +1
As -1.17621694 +1 -1.26773063 +1 7.14014482 +1
Al 5.86575743 +1 3.77419254 +1 5.28134985 +1
As 4.64675575 +1 2.30537288 +1 6.21459089 +1
Al 5.41425271 +1 -4.06963304 +1 3.24634002 +1
As 3.19845115 +1 -3.97220709 +1 2.60583109 +1
Al 8.36119300 +1 4.28747886 +1 3.09348294 +1
As 7.06094567 +1 5.54961256 +1 4.21906453 +1
Al 5.22091679 +1 -8.43955021 +1 -0.27016559 +1
As 2.82210045 +1 -7.61484777 +1 -0.24683670 +1
Al 8.24525164 +1 2.33905907 +1 0.31444634 +1
As 6.74779601 +1 1.56326500 +1 -1.13054033 +1
Al 11.61743998 +1 -2.30795159 +1 -0.13276982 +1
As 7.61768577 +1 -3.82920939 +1 -2.37438656 +1
Al 14.02852583 +1 0.52175629 +1 -3.00746568 +1
As 12.17209029 +1 1.47998746 +1 -2.22123616 +1
Al 7.17394584 +1 -0.93452722 +1 9.17104906 +1
As 5.28694088 +1 -0.73897907 +1 8.15166189 +1
Al 9.70890231 +1 6.20800098 +1 7.88485646 +1
As 9.01221159 +1 4.62686577 +1 9.29897315 +1
Al 7.55056417 +1 -6.35977036 +1 4.10322427 +1
As 1.35844388 +1 -4.42416469 +1 5.34211174 +1
Al 8.12899494 +1 0.23205351 +1 5.24552966 +1
As 5.46609612 +1 0.00012465 +1 5.83920232 +1
Al 11.99256346 +1 -1.11267533 +1 3.08753873 +1
As 7.53395214 +1 -4.14899307 +1 3.85962504 +1
Al 16.55650407 +1 3.20180894 +1 3.21931185 +1
As 9.80224581 +1 2.93843834 +1 1.85965859 +1
Al 14.04547955 +1 -10.58529616 +1 -1.50616488 +1
As 7.20962521 +1 -9.28659194 +1 -0.16838563 +1
Al 16.84811638 +1 -4.42025313 +1 -1.89556501 +1
As 11.85678195 +1 -0.15443986 +1 1.23806622 +1
Tv 9.14457943 +1 12.21921555 +1 1.15162428 +1
Tv 7.03710293 +1 -4.94680372 +1 -12.72403738 +1
Tv 9.32372611 +1 -6.46391030 +1 9.92364428 +1