Time stamp: Thu Mar 11 08:55:57 2021
Boron arsenide (BAs)-Sphalerite
1126 Boron arsenide (BAs)-Sphalerite
(Previous) Arsenic(iii) fluoride (AsF3)
(Back) Elements:
B 1
As 1
(Z = 32)
(Periodic Table)
(Next) Lithium hexafluoroarsenate (LiAsF6) (ICSD 74831)
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 -99.9 calc'd using PM7
PM7: 4.74 4.73 4.73 90.06 90.02 90.02 13.26 5.370 -100.4 calc'd using PM7 (ref: 0.0)
PM6_D3H4: 10.16 7.10 9.00 41.53 86.32 89.41 53.62 1.328 37.6 calc'd using PM6_D3H4
X-Ray PM7 PM6_D3H4
|
Calc'd on: Feb 25 2021 @ 13:13:10 |
Feb 23 2021 @ 07:47:00
ARC file |
Feb 28 2021 @ 21:42:54 |
X-Ray data set:
MERS=(4,4,4) BCC CHARGE=0 OUTPUT THREADS=1 1SCF GRADIENTS
Boron arsenide
B 0.00000000 +1 0.0000000 +1 0.0000000 +1
As 2.06849800 +1 0.0000000 +1 0.0000000 +1
B 2.75799736 +1 3.9003972 +1 0.0000000 +1
As 4.82649536 +1 3.9003972 +1 0.0000000 +1
B 2.75799736 +1 0.9750993 +1 -1.6889215 +1
As 4.82649536 +1 0.9750993 +1 -1.6889215 +1
B 5.51599471 +1 4.8754965 +1 -1.6889215 +1
As 7.58449271 +1 4.8754965 +1 -1.6889215 +1
B 2.75799736 +1 -1.9501986 +1 -3.3778431 +1
As 4.82649536 +1 -1.9501986 +1 -3.3778431 +1
B 5.51599471 +1 1.9501986 +1 -3.3778431 +1
As 7.58449271 +1 1.9501986 +1 -3.3778431 +1
B 5.51599471 +1 -0.9750993 +1 -5.0667646 +1
As 7.58449271 +1 -0.9750993 +1 -5.0667646 +1
B 8.27399206 +1 2.9252979 +1 -5.0667646 +1
As 10.34249006 +1 2.9252979 +1 -5.0667646 +1
B 2.75799736 +1 0.9750993 +1 1.6889215 +1
As 4.82649536 +1 0.9750993 +1 1.6889215 +1
B 5.51599471 +1 4.8754965 +1 1.6889215 +1
As 7.58449271 +1 4.8754965 +1 1.6889215 +1
B 2.75799736 +1 -1.9501986 +1 0.0000000 +1
As 4.82649536 +1 -1.9501986 +1 0.0000000 +1
B 5.51599471 +1 1.9501986 +1 0.0000000 +1
As 7.58449271 +1 1.9501986 +1 0.0000000 +1
B 5.51599471 +1 -0.9750993 +1 -1.6889215 +1
As 7.58449271 +1 -0.9750993 +1 -1.6889215 +1
B 8.27399206 +1 2.9252979 +1 -1.6889215 +1
As 10.34249006 +1 2.9252979 +1 -1.6889215 +1
B 5.51599471 +1 -3.9003972 +1 -3.3778431 +1
As 7.58449271 +1 -3.9003972 +1 -3.3778431 +1
B 8.27399206 +1 0.0000000 +1 -3.3778431 +1
As 10.34249006 +1 0.0000000 +1 -3.3778431 +1
B 2.75799736 +1 -1.9501986 +1 3.3778431 +1
As 4.82649536 +1 -1.9501986 +1 3.3778431 +1
B 5.51599471 +1 1.9501986 +1 3.3778431 +1
As 7.58449271 +1 1.9501986 +1 3.3778431 +1
B 5.51599471 +1 -0.9750993 +1 1.6889215 +1
As 7.58449271 +1 -0.9750993 +1 1.6889215 +1
B 8.27399206 +1 2.9252979 +1 1.6889215 +1
As 10.34249006 +1 2.9252979 +1 1.6889215 +1
B 5.51599471 +1 -3.9003972 +1 0.0000000 +1
As 7.58449271 +1 -3.9003972 +1 0.0000000 +1
B 8.27399206 +1 0.0000000 +1 0.0000000 +1
As 10.34249006 +1 0.0000000 +1 0.0000000 +1
B 8.27399206 +1 -2.9252979 +1 -1.6889215 +1
As 10.34249006 +1 -2.9252979 +1 -1.6889215 +1
B 11.03198942 +1 0.9750993 +1 -1.6889215 +1
As 13.10048742 +1 0.9750993 +1 -1.6889215 +1
B 5.51599471 +1 -0.9750993 +1 5.0667646 +1
As 7.58449271 +1 -0.9750993 +1 5.0667646 +1
B 8.27399206 +1 2.9252979 +1 5.0667646 +1
As 10.34249006 +1 2.9252979 +1 5.0667646 +1
B 5.51599471 +1 -3.9003972 +1 3.3778431 +1
As 7.58449271 +1 -3.9003972 +1 3.3778431 +1
B 8.27399206 +1 0.0000000 +1 3.3778431 +1
As 10.34249006 +1 0.0000000 +1 3.3778431 +1
B 8.27399206 +1 -2.9252979 +1 1.6889215 +1
As 10.34249006 +1 -2.9252979 +1 1.6889215 +1
B 11.03198942 +1 0.9750993 +1 1.6889215 +1
As 13.10048742 +1 0.9750993 +1 1.6889215 +1
B 8.27399206 +1 -5.8505958 +1 0.0000000 +1
As 10.34249006 +1 -5.8505958 +1 0.0000000 +1
B 11.03198942 +1 -1.9501986 +1 0.0000000 +1
As 13.10048742 +1 -1.9501986 +1 0.0000000 +1
Tv 5.51599471 +1 7.8007944 +1 0.0000000 +1
Tv 5.51599471 +1 -3.9003972 +1 -6.7556861 +1
Tv 5.51599471 +1 -3.9003972 +1 6.7556861 +1
Optimized PM7 data set:
MERS=(4,4,4) BCC CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Boron arsenide
B 0.07355837 +1 -0.0010190 +1 0.0049323 +1
As 2.12295381 +1 -0.0013029 +1 0.0017431 +1
B 2.81240425 +1 3.8619600 +1 -0.0013186 +1
As 4.86150059 +1 3.8611524 +1 -0.0044777 +1
B 2.80549582 +1 0.9624813 +1 -1.6744191 +1
As 4.85414936 +1 0.9609398 +1 -1.6761525 +1
B 5.54368132 +1 4.8249336 +1 -1.6808276 +1
As 7.59272997 +1 4.8240249 +1 -1.6828309 +1
B 2.79655904 +1 -1.9388787 +1 -3.3453726 +1
As 4.84573817 +1 -1.9394989 +1 -3.3478007 +1
B 5.53509226 +1 1.9243417 +1 -3.3513581 +1
As 7.58438042 +1 1.9229819 +1 -3.3538455 +1
B 5.52802088 +1 -0.9751933 +1 -5.0228459 +1
As 7.57643436 +1 -0.9763218 +1 -5.0256719 +1
B 8.26624160 +1 2.8873121 +1 -5.0292546 +1
As 10.31500461 +1 2.8867844 +1 -5.0326027 +1
B 2.80954901 +1 0.9658419 +1 1.6750827 +1
As 4.85829130 +1 0.9636490 +1 1.6722207 +1
B 5.54755702 +1 4.8272015 +1 1.6691698 +1
As 7.59706873 +1 4.8266051 +1 1.6656214 +1
B 2.80190247 +1 -1.9363553 +1 0.0035030 +1
As 4.85126929 +1 -1.9367559 +1 0.0003908 +1
B 5.53987245 +1 1.9264390 +1 -0.0032816 +1
As 7.58947117 +1 1.9250353 +1 -0.0058134 +1
B 5.53312129 +1 -0.9728773 +1 -1.6756559 +1
As 7.58163208 +1 -0.9749429 +1 -1.6781028 +1
B 8.27137491 +1 2.8886431 +1 -1.6814669 +1
As 10.32050883 +1 2.8882236 +1 -1.6844604 +1
B 5.52441255 +1 -3.8742535 +1 -3.3461310 +1
As 7.57349407 +1 -3.8739660 +1 -3.3494452 +1
B 8.26251662 +1 -0.0113478 +1 -3.3527280 +1
As 10.31172479 +1 -0.0121724 +1 -3.3552727 +1
B 2.80577781 +1 -1.9328273 +1 3.3516447 +1
As 4.85512856 +1 -1.9334252 +1 3.3485020 +1
B 5.54329558 +1 1.9292071 +1 3.3449326 +1
As 7.59295933 +1 1.9275792 +1 3.3418525 +1
B 5.53843342 +1 -0.9700146 +1 1.6733265 +1
As 7.58670507 +1 -0.9724422 +1 1.6696581 +1
B 8.27635048 +1 2.8910925 +1 1.6672616 +1
As 10.32543592 +1 2.8910023 +1 1.6630863 +1
B 5.53000054 +1 -3.8718206 +1 0.0013683 +1
As 7.57916761 +1 -3.8724151 +1 -0.0026140 +1
B 8.26789147 +1 -0.0098528 +1 -0.0052960 +1
As 10.31705773 +1 -0.0111583 +1 -0.0085698 +1
B 8.26099791 +1 -2.9076324 +1 -1.6763643 +1
As 10.30900008 +1 -2.9093074 +1 -1.6795620 +1
B 10.99904228 +1 0.9533186 +1 -1.6820756 +1
As 13.04768463 +1 0.9537320 +1 -1.6867466 +1
B 5.54199805 +1 -0.9663023 +1 5.0210704 +1
As 7.59007642 +1 -0.9691856 +1 5.0169004 +1
B 8.27914023 +1 2.8941031 +1 5.0138394 +1
As 10.32839288 +1 2.8942392 +1 5.0096824 +1
B 5.53437016 +1 -3.8679164 +1 3.3484687 +1
As 7.58308875 +1 -3.8691225 +1 3.3439777 +1
B 8.27194348 +1 -0.0071509 +1 3.3418198 +1
As 10.32089370 +1 -0.0071782 +1 3.3379822 +1
B 8.26725878 +1 -2.9056107 +1 1.6681546 +1
As 10.31439011 +1 -2.9069852 +1 1.6665776 +1
B 11.00417985 +1 0.9550390 +1 1.6621171 +1
As 13.05243225 +1 0.9564332 +1 1.6596126 +1
B 8.25800543 +1 -5.8063374 +1 -0.0019357 +1
As 10.30586827 +1 -5.8069970 +1 -0.0046443 +1
B 10.99668440 +1 -1.9454254 +1 -0.0086929 +1
As 13.04421267 +1 -1.9449218 +1 -0.0108667 +1
Tv 5.47718466 +1 7.7273548 +1 -0.0137213 +1
Tv 5.44625078 +1 -3.8751682 +1 -6.7002980 +1
Tv 5.46430884 +1 -3.8649926 +1 6.6905836 +1
Optimized PM6_D3H4 data set:
MERS=(4,4,4) BCC CHARGE=0 EF OUTPUT THREADS=1 PM6-D3H4 GRADIENTS
Boron arsenide (BAs)-Sphalerite (PM6-D3H4)
B -4.60881465 +1 3.6431720 +1 4.1556017 +1
As 3.12865388 +1 2.0784244 +1 2.7074237 +1
B -2.95168579 +1 5.7136929 +1 2.8760085 +1
As -3.61038183 +1 13.4178726 +1 0.4799802 +1
B -4.38602678 +1 5.2798232 +1 4.0761729 +1
As 2.11343383 +1 -2.6633194 +1 -0.1193301 +1
B 6.03716468 +1 13.7906028 +1 0.2027160 +1
As 11.22483919 +1 2.2964342 +1 -3.2246300 +1
B 6.06581713 +1 -0.4977426 +1 -3.9485923 +1
As 2.15406639 +1 -4.5946658 +1 0.7263744 +1
B 6.65612023 +1 5.2080781 +1 -2.7442749 +1
As 11.73970828 +1 2.1060674 +1 -5.2425283 +1
B 4.27081009 +1 -1.1506186 +1 -5.8343756 +1
As 16.25822426 +1 -1.3068986 +1 -6.0431070 +1
B 16.46838706 +1 7.5905936 +1 -5.5230832 +1
As 12.88233409 +1 0.1735884 +1 -6.0826900 +1
B -3.73183120 +1 4.3274813 +1 2.6514265 +1
As 2.46132063 +1 1.1053894 +1 0.8821527 +1
B -3.98817359 +1 6.9169004 +1 2.5225156 +1
As 14.10786170 +1 17.4880850 +1 2.3023599 +1
B -5.38571885 +1 -3.6639999 +1 1.1603386 +1
As 1.69251393 +1 -1.0264465 +1 1.5895948 +1
B 6.44080597 +1 2.1148885 +1 -2.3610814 +1
As 11.22371877 +1 3.4987262 +1 0.4273724 +1
B 5.85959729 +1 2.5097419 +1 -3.9451345 +1
As 15.81495826 +1 -4.1729869 +1 -3.8714790 +1
B 6.33695233 +1 3.5805080 +1 -2.8551705 +1
As 11.77302006 +1 0.5979865 +1 -1.6205660 +1
B 6.92672943 +1 -9.2070228 +1 -0.5604945 +1
As 14.42694724 +1 -3.0127111 +1 -5.4629602 +1
B 5.47814122 +1 1.3316466 +1 -4.8392131 +1
As 12.69974591 +1 -1.6136086 +1 -4.4233375 +1
B -2.95564201 +1 -2.6395151 +1 6.3892377 +1
As 1.65433697 +1 -5.0791675 +1 3.0084676 +1
B 10.48749794 +1 -4.3852162 +1 3.5528296 +1
As 5.91924014 +1 7.9654823 +1 5.0680869 +1
B 11.68000280 +1 -5.7486979 +1 4.5065448 +1
As 3.35968794 +1 -1.6187635 +1 3.2874027 +1
B 6.56421461 +1 14.2519907 +1 1.4446249 +1
As 12.77856501 +1 2.0632401 +1 0.0108379 +1
B 8.77788849 +1 -11.1754156 +1 0.9575249 +1
As 2.19836262 +1 -3.2524007 +1 4.6673941 +1
B 6.14603262 +1 0.9031221 +1 -3.2666190 +1
As 13.74039967 +1 -0.6846028 +1 -2.4051495 +1
B 7.16643211 +1 -10.7429353 +1 -1.4332096 +1
As 14.90396892 +1 -6.3221345 +1 -3.2447937 +1
B 19.91500931 +1 4.3348023 +1 -2.1888237 +1
As 15.20435676 +1 0.8479750 +1 -5.6853895 +1
B 9.96845652 +1 -3.9526866 +1 5.0428388 +1
As 8.18013490 +1 7.3846113 +1 5.6276942 +1
B 9.66728325 +1 12.1673069 +1 5.4086006 +1
As 11.13742310 +1 5.9617848 +1 3.4786029 +1
B 9.70945720 +1 -12.3972576 +1 1.4072782 +1
As 3.61897170 +1 -5.1251990 +1 4.3434835 +1
B 10.96262288 +1 -7.7181183 +1 2.3730618 +1
As 8.76821024 +1 5.6792318 +1 3.9024719 +1
B 10.49771875 +1 -5.8254153 +1 2.9090031 +1
As 15.48938761 +1 -4.3235041 +1 -0.0622176 +1
B 9.89255738 +1 -6.7652766 +1 1.8388114 +1
As 17.75751615 +1 -1.7694724 +1 -1.9985727 +1
B 7.83474920 +1 -10.2188130 +1 0.2073617 +1
As 14.92044674 +1 -6.2014462 +1 -0.8436860 +1
B 11.33995647 +1 -7.0440964 +1 3.6788557 +1
As 15.53942842 +1 -2.7361667 +1 -1.8939130 +1
Tv 10.86407575 +1 17.0246825 +1 -2.2596050 +1
Tv 9.26978445 +1 -6.8431262 +1 -8.3042016 +1
Tv 15.79127264 +1 -8.4881523 +1 1.5800215 +1