Time stamp: Thu Mar 11 08:55:57 2021
Scandium (Sc) (ICSD 52411) hcp
784 Scandium (Sc) (ICSD 52411) hcp
(Previous) Chlorapatite (Ca5(PO4)3Cl)
(Back) Elements:
Sc 1
(Z = 54)
(Periodic Table)
(Next) catena-(tris(mu-2-Formato-O,O')-scandium) (SCFORM11)
Unit Cell Parameters: a b c alpha beta gamma Volume Density Heat of Formation (Kcal/mol)
X-ray: 5.27 3.31 3.31 120.00 90.00 90.00 49.95 2.989 17.7 calc'd using PM7
PM7: 5.27 3.26 3.80 113.52 90.39 89.83 59.81 2.496 3.3 calc'd using PM7 (ref: 0.0)
PM6_D3H4: 6.04 4.58 4.46 124.33 89.28 90.62 101.78 1.467 48.1 calc'd using PM6_D3H4
X-Ray PM7 PM6_D3H4
|
Calc'd on: Feb 26 2021 @ 05:14:37 |
Feb 24 2021 @ 18:48:18
ARC file |
Feb 27 2021 @ 05:18:04 |
For X-Ray structure, contact the ICSD: https://icsd.fiz-karlsruhe.de/search/index.xhtml/
Optimized PM7 data set:
MERS=(3,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Scandium (Sc) (ICSD 52411) hcp
h=0 hr=element
Sc -0.41057822 +1 0.6867900 +1 0.4228717 +1
Sc -2.91378255 +1 -0.3548213 +1 2.3042485 +1
Sc 4.01917078 +1 3.5055113 +1 0.5587278 +1
Sc 1.22967793 +1 2.8598542 +1 2.2979372 +1
Sc 8.23382123 +1 6.5486379 +1 0.5212640 +1
Sc 5.50200286 +1 5.8348454 +1 2.2334284 +1
Sc -2.06178893 +1 3.0789489 +1 -1.3628192 +1
Sc -4.85492774 +1 2.0797874 +1 0.6824232 +1
Sc 2.13831836 +1 6.0672568 +1 -1.1645960 +1
Sc -0.56886747 +1 5.5047127 +1 0.8112070 +1
Sc 6.32919283 +1 9.0367205 +1 -1.3100786 +1
Sc 3.90752062 +1 8.0994307 +1 0.6185923 +1
Sc -3.76890980 +1 5.1872475 +1 -3.0490286 +1
Sc -6.22157122 +1 3.4631658 +1 -1.7977734 +1
Sc 1.04999581 +1 7.5895171 +1 -3.7412107 +1
Sc -1.46095346 +1 7.0646199 +1 -1.7924570 +1
Sc 5.25280900 +1 10.5942570 +1 -3.8371393 +1
Sc 2.65139842 +1 9.9552137 +1 -1.6856783 +1
Sc 1.69796181 +1 -2.2411179 +1 -1.9151329 +1
Sc -1.00603874 +1 -2.7850561 +1 0.0559699 +1
Sc 6.02509173 +1 0.6192920 +1 -1.4767619 +1
Sc 2.98723505 +1 0.1462751 +1 0.0595757 +1
Sc 10.28273890 +1 3.8402342 +1 -1.5997331 +1
Sc 7.37014922 +1 3.2742313 +1 0.0908881 +1
Sc -0.53669609 +1 0.1634875 +1 -3.1207639 +1
Sc -3.11034098 +1 -0.3136867 +1 -0.9919627 +1
Sc 3.93138470 +1 3.1794425 +1 -2.9285284 +1
Sc 1.28241644 +1 2.9214597 +1 -1.0199690 +1
Sc 8.54281861 +1 6.6027030 +1 -2.9967936 +1
Sc 5.81581531 +1 5.4740929 +1 -1.5815733 +1
Sc -1.79391636 +1 2.5433977 +1 -4.9849293 +1
Sc -4.23680049 +1 0.9645542 +1 -3.7334438 +1
Sc 3.07184931 +1 4.6626728 +1 -5.6971615 +1
Sc 0.45471253 +1 4.3859411 +1 -3.7467210 +1
Sc 7.29565175 +1 7.8487031 +1 -5.7023523 +1
Sc 4.32014256 +1 7.2011794 +1 -3.7380335 +1
Sc 3.32093479 +1 -4.5844605 +1 -4.2299417 +1
Sc 1.10917451 +1 -5.5325218 +1 -1.9348988 +1
Sc 7.62022526 +1 -1.6272069 +1 -3.6844803 +1
Sc 4.99137235 +1 -2.7614536 +1 -1.8661051 +1
Sc 11.99626878 +1 1.4629138 +1 -3.7501616 +1
Sc 9.41500234 +1 0.4690729 +1 -1.8088192 +1
Sc 1.48174597 +1 -2.1874601 +1 -5.5140822 +1
Sc -0.96732971 +1 -3.2379805 +1 -3.2272760 +1
Sc 5.89768598 +1 0.9623233 +1 -5.2636610 +1
Sc 3.51998497 +1 -0.1017882 +1 -3.2346667 +1
Sc 10.09480925 +1 3.9910854 +1 -5.2267902 +1
Sc 7.73009999 +1 2.7612262 +1 -3.3205157 +1
Sc -0.09268763 +1 0.1495849 +1 -7.3542545 +1
Sc -2.14193905 +1 -1.6799429 +1 -5.6709981 +1
Sc 4.64455406 +1 2.5807788 +1 -7.5913919 +1
Sc 2.08083323 +1 1.4824480 +1 -5.4529313 +1
Sc 8.82121012 +1 5.5726175 +1 -7.6556331 +1
Sc 6.40246845 +1 4.6376364 +1 -5.4568351 +1
Tv 12.75327471 +1 9.3342674 +1 -0.0278509 +1
Tv -4.78504228 +1 6.5706995 +1 -5.4278402 +1
Tv 5.59215367 +1 -7.7904089 +1 -6.1667906 +1
Optimized PM6_D3H4 data set:
MERS=(3,3,3) CHARGE=0 EF OUTPUT THREADS=1 PM6-D3H4 GRADIENTS
Scandium (Sc) (ICSD 52411) hcp (PM6-D3H4)
Sc -0.76058145 +1 0.4946458 +1 1.2376978 +1
Sc -3.46266480 +1 -1.0892320 +1 3.0495952 +1
Sc 3.92926729 +1 3.8991616 +1 1.5704492 +1
Sc 1.23966532 +1 2.3630040 +1 3.5769481 +1
Sc 8.24729005 +1 7.0777452 +1 1.5483930 +1
Sc 5.70029346 +1 6.1674303 +1 3.8951058 +1
Sc -2.96748298 +1 2.5677261 +1 -0.7412981 +1
Sc -5.69532494 +1 1.2434572 +1 1.4011393 +1
Sc 2.30695809 +1 6.1323701 +1 -0.8159456 +1
Sc -0.82220560 +1 5.0709903 +1 0.8289588 +1
Sc 7.15256980 +1 9.7160931 +1 -0.7935075 +1
Sc 4.16013802 +1 8.7167653 +1 0.9371165 +1
Sc -3.83680772 +1 5.5645878 +1 -3.5644266 +1
Sc -6.98570859 +1 4.1438548 +1 -1.5325533 +1
Sc 0.44523278 +1 8.7174065 +1 -3.3653202 +1
Sc -2.48970547 +1 7.6112977 +1 -1.0215254 +1
Sc 4.95402589 +1 12.2943801 +1 -3.4886050 +1
Sc 2.42164762 +1 10.9099146 +1 -1.3109859 +1
Sc 1.09945082 +1 -2.4722000 +1 -0.7562971 +1
Sc -2.28334312 +1 -3.9498940 +1 0.7968673 +1
Sc 6.32187525 +1 1.4027445 +1 -1.2067888 +1
Sc 3.97689260 +1 -0.2339591 +1 0.9997345 +1
Sc 10.61071974 +1 4.3012943 +1 -1.1434072 +1
Sc 8.14683655 +1 3.4036048 +1 1.1931650 +1
Sc -0.76361344 +1 -0.4446234 +1 -3.2057351 +1
Sc -3.63933407 +1 -1.4920019 +1 -1.4273866 +1
Sc 4.45225674 +1 3.4664347 +1 -3.9494006 +1
Sc 1.71778783 +1 2.0911802 +1 -1.5175730 +1
Sc 9.35665856 +1 6.8450428 +1 -3.5458020 +1
Sc 6.33360846 +1 5.7417199 +1 -1.9200980 +1
Sc -2.49420862 +1 2.1236746 +1 -6.0021262 +1
Sc -5.44616094 +1 1.2677108 +1 -4.0931441 +1
Sc 2.02321134 +1 5.7808071 +1 -5.7729323 +1
Sc -0.35792042 +1 4.0361960 +1 -3.7434018 +1
Sc 8.06963801 +1 9.4170638 +1 -6.4116168 +1
Sc 4.93109240 +1 8.2653298 +1 -4.1738772 +1
Sc 3.43635266 +1 -5.6890774 +1 -3.5622792 +1
Sc 0.73791138 +1 -6.4375071 +1 -1.2213283 +1
Sc 8.12738157 +1 -2.2011620 +1 -3.7714129 +1
Sc 5.38604665 +1 -3.2539210 +1 -1.7386845 +1
Sc 12.74422655 +1 1.3502941 +1 -3.0020807 +1
Sc 9.64685758 +1 -0.0302741 +1 -1.4019159 +1
Sc 1.58193884 +1 -3.3534928 +1 -5.5736736 +1
Sc -1.30493511 +1 -4.6355447 +1 -3.7567030 +1
Sc 6.47829573 +1 0.2253049 +1 -5.7340683 +1
Sc 3.58100635 +1 -0.8403886 +1 -3.7222534 +1
Sc 11.66297358 +1 3.9579773 +1 -6.1304005 +1
Sc 8.67023516 +1 2.7768325 +1 -4.3915331 +1
Sc -0.35832844 +1 -1.1846355 +1 -8.9288219 +1
Sc -2.49248606 +1 -1.5264526 +1 -6.1159367 +1
Sc 4.99266814 +1 2.9475098 +1 -8.3552649 +1
Sc 1.59532113 +1 0.9658349 +1 -6.8732067 +1
Sc 9.92092532 +1 6.2728921 +1 -8.2603001 +1
Sc 6.90284457 +1 5.3431229 +1 -6.6390359 +1
Tv 14.87172075 +1 10.3678880 +1 0.1319082 +1
Tv -7.39288190 +1 10.4069621 +1 -5.0600668 +1
Tv 6.51535884 +1 -8.9577668 +1 -7.4836557 +1