1055 Boron arsenide (BAs)-Sphalerite
(Previous) Arsenic (As) (ICSD 609832) orthorhombic
(Back) Elements:
B 1
As 1
(Z = 32)
(Periodic Table)
(Next) Arsenic(iii) fluoride (AsF3)
Unit Cell Parameters: a b c alpha beta gamma Volume Density Heat of Formation (Kcal/mol)
X-ray: 4.78 4.78 4.78 90.00 90.00 90.00 13.63 5.224 7.3 calc'd using PM7
PM7: 4.64 4.68 4.68 90.02 90.02 90.00 12.71 5.599 -99.8 calc'd using PM7
PM6: 10.22 7.74 8.06 76.60 85.64 91.02 77.22 0.922 48.1 calc'd using PM6
X-Ray PM7 PM6
X-Ray data set:
1SCF MERS=(4,4,4) BCC GNORM=4 OPT
Boron arsenide
B 0.00000000 +1 0.00000000 +1 0.00000000 +1
As 2.06849800 +1 0.00000000 +1 0.00000000 +1
B 2.75799736 +1 3.90039722 +1 0.00000000 +1
As 4.82649536 +1 3.90039722 +1 0.00000000 +1
B 2.75799736 +1 0.97509930 +1 -1.68892154 +1
As 4.82649536 +1 0.97509930 +1 -1.68892154 +1
B 5.51599471 +1 4.87549652 +1 -1.68892154 +1
As 7.58449271 +1 4.87549652 +1 -1.68892154 +1
B 2.75799736 +1 -1.95019861 +1 -3.37784308 +1
As 4.82649536 +1 -1.95019861 +1 -3.37784308 +1
B 5.51599471 +1 1.95019861 +1 -3.37784308 +1
As 7.58449271 +1 1.95019861 +1 -3.37784308 +1
B 5.51599471 +1 -0.97509930 +1 -5.06676461 +1
As 7.58449271 +1 -0.97509930 +1 -5.06676461 +1
B 8.27399206 +1 2.92529791 +1 -5.06676461 +1
As 10.34249006 +1 2.92529791 +1 -5.06676461 +1
B 2.75799736 +1 0.97509930 +1 1.68892154 +1
As 4.82649536 +1 0.97509930 +1 1.68892154 +1
B 5.51599471 +1 4.87549652 +1 1.68892154 +1
As 7.58449271 +1 4.87549652 +1 1.68892154 +1
B 2.75799736 +1 -1.95019861 +1 0.00000000 +1
As 4.82649536 +1 -1.95019861 +1 0.00000000 +1
B 5.51599471 +1 1.95019861 +1 0.00000000 +1
As 7.58449271 +1 1.95019861 +1 0.00000000 +1
B 5.51599471 +1 -0.97509930 +1 -1.68892154 +1
As 7.58449271 +1 -0.97509930 +1 -1.68892154 +1
B 8.27399206 +1 2.92529791 +1 -1.68892154 +1
As 10.34249006 +1 2.92529791 +1 -1.68892154 +1
B 5.51599471 +1 -3.90039722 +1 -3.37784308 +1
As 7.58449271 +1 -3.90039722 +1 -3.37784308 +1
B 8.27399206 +1 0.00000000 +1 -3.37784308 +1
As 10.34249006 +1 0.00000000 +1 -3.37784308 +1
B 2.75799736 +1 -1.95019861 +1 3.37784308 +1
As 4.82649536 +1 -1.95019861 +1 3.37784308 +1
B 5.51599471 +1 1.95019861 +1 3.37784308 +1
As 7.58449271 +1 1.95019861 +1 3.37784308 +1
B 5.51599471 +1 -0.97509930 +1 1.68892154 +1
As 7.58449271 +1 -0.97509930 +1 1.68892154 +1
B 8.27399206 +1 2.92529791 +1 1.68892154 +1
As 10.34249006 +1 2.92529791 +1 1.68892154 +1
B 5.51599471 +1 -3.90039722 +1 0.00000000 +1
As 7.58449271 +1 -3.90039722 +1 0.00000000 +1
B 8.27399206 +1 0.00000000 +1 0.00000000 +1
As 10.34249006 +1 0.00000000 +1 0.00000000 +1
B 8.27399206 +1 -2.92529791 +1 -1.68892154 +1
As 10.34249006 +1 -2.92529791 +1 -1.68892154 +1
B 11.03198942 +1 0.97509930 +1 -1.68892154 +1
As 13.10048742 +1 0.97509930 +1 -1.68892154 +1
B 5.51599471 +1 -0.97509930 +1 5.06676461 +1
As 7.58449271 +1 -0.97509930 +1 5.06676461 +1
B 8.27399206 +1 2.92529791 +1 5.06676461 +1
As 10.34249006 +1 2.92529791 +1 5.06676461 +1
B 5.51599471 +1 -3.90039722 +1 3.37784308 +1
As 7.58449271 +1 -3.90039722 +1 3.37784308 +1
B 8.27399206 +1 0.00000000 +1 3.37784308 +1
As 10.34249006 +1 0.00000000 +1 3.37784308 +1
B 8.27399206 +1 -2.92529791 +1 1.68892154 +1
As 10.34249006 +1 -2.92529791 +1 1.68892154 +1
B 11.03198942 +1 0.97509930 +1 1.68892154 +1
As 13.10048742 +1 0.97509930 +1 1.68892154 +1
B 8.27399206 +1 -5.85059583 +1 0.00000000 +1
As 10.34249006 +1 -5.85059583 +1 0.00000000 +1
B 11.03198942 +1 -1.95019861 +1 0.00000000 +1
As 13.10048742 +1 -1.95019861 +1 0.00000000 +1
Tv 5.51599471 +1 7.80079444 +1 0.00000000 +1
Tv 5.51599471 +1 -3.90039722 +1 -6.75568615 +1
Tv 5.51599471 +1 -3.90039722 +1 6.75568615 +1
Optimized PM7 data set:
MERS=(4,4,4) BCC GNORM=4 OPT
Boron arsenide
B 0.20726679 +1 0.03252161 +1 0.00225536 +1
As 2.22327766 +1 0.02064416 +1 0.00221379 +1
B 2.87584902 +1 3.79827636 +1 -0.00130059 +1
As 4.88651490 +1 3.77882241 +1 -0.00495138 +1
B 2.88963147 +1 0.96500531 +1 -1.65105695 +1
As 4.89463123 +1 0.95066059 +1 -1.65121312 +1
B 5.55115659 +1 4.71996688 +1 -1.65775419 +1
As 7.56697156 +1 4.71736047 +1 -1.65670729 +1
B 2.88676074 +1 -1.87397286 +1 -3.29356705 +1
As 4.89793165 +1 -1.88012022 +1 -3.29541551 +1
B 5.55495148 +1 1.89104556 +1 -3.30090310 +1
As 7.56106365 +1 1.87866313 +1 -3.30158369 +1
B 5.56366772 +1 -0.93457103 +1 -4.94520035 +1
As 7.57873615 +1 -0.95734229 +1 -4.95043958 +1
B 8.22658336 +1 2.81887316 +1 -4.95190860 +1
As 10.24914758 +1 2.80871808 +1 -4.95984926 +1
B 2.89333033 +1 0.96839741 +1 1.64960165 +1
As 4.90033635 +1 0.95339734 +1 1.64585483 +1
B 5.55482160 +1 4.72174048 +1 1.64323003 +1
As 7.57244655 +1 4.71950217 +1 1.63930923 +1
B 2.89996488 +1 -1.87809817 +1 0.00235228 +1
As 4.90694248 +1 -1.88039455 +1 -0.00072959 +1
B 5.56810844 +1 1.88667850 +1 -0.00479992 +1
As 7.57155100 +1 1.87808491 +1 -0.00621538 +1
B 5.57310027 +1 -0.94121955 +1 -1.64959698 +1
As 7.57562458 +1 -0.94886260 +1 -1.65046363 +1
B 8.23621052 +1 2.81472794 +1 -1.65571298 +1
As 10.24713491 +1 2.81783467 +1 -1.65825758 +1
B 5.57360656 +1 -3.77782764 +1 -3.29439828 +1
As 7.59061678 +1 -3.78507259 +1 -3.29975053 +1
B 8.24336109 +1 -0.01421277 +1 -3.29877714 +1
As 10.25357189 +1 -0.03064630 +1 -3.30511369 +1
B 2.89835341 +1 -1.86898922 +1 3.30022592 +1
As 4.91258073 +1 -1.87631340 +1 3.29517150 +1
B 5.56555741 +1 1.89568755 +1 3.29318500 +1
As 7.57344257 +1 1.88177875 +1 3.28863157 +1
B 5.58002253 +1 -0.93898509 +1 1.64474005 +1
As 7.58257303 +1 -0.94721432 +1 1.64445140 +1
B 8.24277783 +1 2.81586764 +1 1.63780195 +1
As 10.25293987 +1 2.81851175 +1 1.63597052 +1
B 5.57807747 +1 -3.77668414 +1 -0.00038487 +1
As 7.58545655 +1 -3.77795156 +1 -0.00099239 +1
B 8.24713667 +1 -0.01082491 +1 -0.00458989 +1
As 10.25021570 +1 -0.02152195 +1 -0.00781373 +1
B 8.25529141 +1 -2.83836823 +1 -1.64921487 +1
As 10.26547984 +1 -2.85674986 +1 -1.65560873 +1
B 10.91678490 +1 0.91727341 +1 -1.65622553 +1
As 12.93578032 +1 0.91176045 +1 -1.66446026 +1
B 5.57958549 +1 -0.92937665 +1 4.94276884 +1
As 7.59376510 +1 -0.95261637 +1 4.94249410 +1
B 8.23974535 +1 2.82522109 +1 4.93536017 +1
As 10.26116840 +1 2.81584758 +1 4.93193042 +1
B 5.58513667 +1 -3.77589457 +1 3.29301223 +1
As 7.59958460 +1 -3.78460462 +1 3.29735646 +1
B 8.25451478 +1 -0.01152607 +1 3.28904911 +1
As 10.26291521 +1 -0.02595765 +1 3.29124834 +1
B 8.26017696 +1 -2.83684475 +1 1.64536468 +1
As 10.26855050 +1 -2.85395178 +1 1.64719266 +1
B 10.92231497 +1 0.91811131 +1 1.63858271 +1
As 12.93892517 +1 0.91449860 +1 1.64079684 +1
B 8.25859359 +1 -5.67533293 +1 -0.00007075 +1
As 10.28137067 +1 -5.69179113 +1 -0.00456175 +1
B 10.92888890 +1 -1.91163653 +1 -0.00706745 +1
As 12.94502642 +1 -1.93500423 +1 -0.01131038 +1
Tv 5.36772781 +1 7.57633066 +1 -0.01325351 +1
Tv 5.38973232 +1 -3.83038968 +1 -6.62462545 +1
Tv 5.40777332 +1 -3.82390766 +1 6.61614280 +1
Optimized PM6 data set:
PM6 MERS=(4,4,4) BCC GNORM=4 OPT
Boron arsenide
B -2.87583764 +1 3.38696884 +1 -0.01067885 +1
As 4.61574613 +1 1.61559256 +1 4.09320963 +1
B -0.89276033 +1 5.39125060 +1 1.68203216 +1
As -0.02514149 +1 9.90273124 +1 -0.81796493 +1
B -2.87342572 +1 3.52884531 +1 1.54484498 +1
As 1.38695443 +1 -1.70781807 +1 0.57051603 +1
B 7.10115418 +1 12.33292773 +1 -3.25602465 +1
As 13.60787474 +1 4.47185681 +1 -5.33828406 +1
B 6.35691201 +1 -1.60182451 +1 -7.08677672 +1
As 2.24413410 +1 -3.72126805 +1 0.79888742 +1
B 4.47263997 +1 2.58358483 +1 -3.63516597 +1
As 12.11555892 +1 3.10681923 +1 -6.57805143 +1
B 6.13820659 +1 -1.60926567 +1 -8.79449579 +1
As 13.87840135 +1 -2.29308858 +1 -6.02253069 +1
B 15.76508907 +1 6.55642109 +1 -11.12923406 +1
As 12.91282833 +1 0.83974630 +1 -7.02796551 +1
B -1.49135078 +1 4.50626667 +1 0.59891423 +1
As 3.71503940 +1 0.99736961 +1 2.25925453 +1
B -1.44727764 +1 5.89804940 +1 3.05806827 +1
As 16.19067564 +1 16.60765931 +1 6.25937758 +1
B -4.71787424 +1 -4.43194331 +1 -5.06558255 +1
As 2.43114167 +1 -0.98881955 +1 2.65003890 +1
B 4.54698033 +1 -0.30921773 +1 -4.91684484 +1
As 10.58762339 +1 3.40203636 +1 0.17935092 +1
B 5.52378291 +1 0.81211850 +1 -5.82568091 +1
As 13.55994651 +1 -2.70878786 +1 -3.52854664 +1
B 4.66163855 +1 1.19728179 +1 -4.54258813 +1
As 14.01262060 +1 3.69368517 +1 -3.40138636 +1
B 6.79147402 +1 -9.05295555 +1 -1.45769866 +1
As 11.80350592 +1 -1.86804335 +1 -4.92050307 +1
B 6.40581883 +1 0.29346088 +1 -6.97369223 +1
As 11.52486046 +1 1.19884580 +1 -5.04910570 +1
B -0.97412071 +1 -3.14530296 +1 8.32308435 +1
As 3.85271398 +1 -6.40276799 +1 3.66181295 +1
B 9.16324655 +1 -2.19939959 +1 7.72233178 +1
As 6.50793185 +1 7.42555400 +1 6.93014464 +1
B 10.23729965 +1 -3.86996978 +1 7.74627826 +1
As 4.05297830 +1 -2.82509372 +1 2.15974434 +1
B 7.00518413 +1 12.65623865 +1 -1.79258654 +1
As 11.07009614 +1 2.52993894 +1 -1.45365413 +1
B 7.22422979 +1 -10.95618010 +1 0.59089465 +1
As 4.28928560 +1 -4.02715365 +1 4.23884853 +1
B 5.38171999 +1 -0.90416425 +1 -6.06854613 +1
As 13.03222924 +1 1.45267291 +1 -3.14457197 +1
B 7.60180384 +1 -10.51045664 +1 -1.06513997 +1
As 13.21995004 +1 -5.12410853 +1 -3.31110560 +1
B 20.32718913 +1 3.96833506 +1 1.19659947 +1
As 14.99897136 +1 -0.04993900 +1 -6.22355872 +1
B 8.45965612 +1 -2.01978502 +1 9.06984880 +1
As 7.83824483 +1 5.98414311 +1 8.25504509 +1
B 11.60337077 +1 11.22999931 +1 10.73509325 +1
As 9.81185705 +1 2.97466092 +1 7.82267138 +1
B 7.39526716 +1 -11.86873978 +1 1.92849579 +1
As 5.88202404 +1 -5.82582475 +1 3.59517385 +1
B 11.19179109 +1 -3.28769308 +1 4.95298886 +1
As 7.42320234 +1 3.58543394 +1 7.80986618 +1
B 9.85123797 +1 -2.47230597 +1 6.32008224 +1
As 12.51924580 +1 -3.77003067 +1 0.04220071 +1
B 10.34458958 +1 -2.01988229 +1 4.94158666 +1
As 15.91703456 +1 -1.99893366 +1 -0.87759307 +1
B 6.55193341 +1 -9.66924299 +1 -0.00701030 +1
As 12.43035661 +1 -5.63858478 +1 -1.21987158 +1
B 11.05123449 +1 -3.62066251 +1 6.41907877 +1
As 13.72086444 +1 -2.01348742 +1 -0.00265170 +1
Tv 12.09894053 +1 16.46394310 +1 0.35947583 +1
Tv 8.76879851 +1 -6.54684219 +1 -10.94991885 +1
Tv 11.68340230 +1 -7.24782779 +1 8.40999265 +1