Time stamp: Thu Mar 11 08:55:57 2021
Niobium (Nb) (ICSD 76416) bcc
1366 Niobium (Nb) (ICSD 76416) bcc
(Previous) Ammonium diaqua-oxo-bis(oxalato-O,O')-niobium(v) trihydrate (AMOXNB)
(Back) Elements:
Nb 1
(Z = 54)
(Periodic Table)
(Next) Niobium(iii) trifluoride (NbF3) (ICSD 60246)
Unit Cell Parameters: a b c alpha beta gamma Volume Density Heat of Formation (Kcal/mol)
X-ray: 3.30 3.30 3.30 90.00 90.00 90.00 35.95 8.583 71.6 calc'd using PM7
PM7: 3.60 3.61 3.66 94.11 86.28 94.15 47.29 6.525 -5.8 calc'd using PM7 (ref: 0.0)
PM6_D3H4: 3.42 3.54 3.56 86.61 84.87 87.06 42.76 7.216 43.6 calc'd using PM6_D3H4
X-Ray PM7 PM6_D3H4
|
Calc'd on: Feb 26 2021 @ 05:45:39 |
Feb 24 2021 @ 11:20:23
ARC file |
Feb 26 2021 @ 01:51:29 |
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
Niobium (Nb) (ICSD 76416) bcc
h=0 hr=element
Nb -0.75749718 +1 1.3409976 +1 -0.1438559 +1
Nb -3.18197090 +1 -0.5938543 +1 -0.2449055 +1
Nb 1.66267715 +1 3.3251473 +1 -0.0286274 +1
Nb -1.73850345 +1 4.2508202 +1 -0.1037832 +1
Nb 4.01016600 +1 5.3265175 +1 0.1478990 +1
Nb 0.68092250 +1 6.2321664 +1 0.0124281 +1
Nb 2.01684464 +1 -1.9437781 +1 -2.7592080 +1
Nb -1.37607513 +1 -0.9598823 +1 -2.8517336 +1
Nb 4.47864811 +1 -0.0275592 +1 -2.6754324 +1
Nb 1.03275483 +1 0.9627988 +1 -2.7192758 +1
Nb 5.81554894 +1 4.9596787 +1 -2.4533440 +1
Nb 3.49088129 +1 2.8779496 +1 -2.6359040 +1
Nb 3.28256999 +1 -3.0152373 +1 -5.4144981 +1
Nb -0.13572953 +1 -2.0549850 +1 -5.5076203 +1
Nb 5.68360782 +1 -1.0521196 +1 -5.3064557 +1
Nb 2.30066041 +1 -0.1079037 +1 -5.3741913 +1
Nb 7.05378261 +1 3.8645629 +1 -5.1122608 +1
Nb 4.70052771 +1 1.8578480 +1 -5.2631916 +1
Nb 1.85895799 +1 -2.2155081 +1 2.4851928 +1
Nb -1.52862740 +1 -1.2758893 +1 2.4221885 +1
Nb 3.22723465 +1 2.7002562 +1 2.6818438 +1
Nb 0.87472937 +1 0.6897256 +1 2.5281961 +1
Nb 5.66383744 +1 4.6425053 +1 2.8147884 +1
Nb 2.24389744 +1 5.6072698 +1 2.7236306 +1
Nb 3.63831770 +1 -2.4855707 +1 -0.1131960 +1
Nb 0.22650383 +1 -1.5683068 +1 -0.1838128 +1
Nb 5.98711013 +1 -0.4885414 +1 0.0706815 +1
Nb 2.64831332 +1 0.4190299 +1 -0.0722753 +1
Nb 7.42416866 +1 4.3543780 +1 0.2114239 +1
Nb 4.99685809 +1 2.4182718 +1 0.1093706 +1
Nb 6.44633150 +1 -5.8435353 +1 -2.7625347 +1
Nb 3.00612690 +1 -4.8472403 +1 -2.8004837 +1
Nb 7.78859696 +1 -0.8526806 +1 -2.5368149 +1
Nb 5.46261504 +1 -2.9343252 +1 -2.7197276 +1
Nb 10.19904823 +1 1.0737044 +1 -2.4088599 +1
Nb 6.80472764 +1 2.0533803 +1 -2.4948265 +1
Nb 3.96025217 +1 -2.0193654 +1 5.2569997 +1
Nb 1.63376671 +1 -4.1013346 +1 5.0769600 +1
Nb 6.36952199 +1 -0.0980018 +1 5.3863157 +1
Nb 2.97534292 +1 0.8886380 +1 5.3009716 +1
Nb 8.82556871 +1 1.8179969 +1 5.4728282 +1
Nb 5.38728346 +1 2.8111168 +1 5.4251759 +1
Nb 5.20013351 +1 -3.1146334 +1 2.6000496 +1
Nb 2.84306736 +1 -5.1185923 +1 2.4468752 +1
Nb 7.63911162 +1 -1.1692348 +1 2.7340114 +1
Nb 4.21252497 +1 -0.2064414 +1 2.6400804 +1
Nb 10.03689193 +1 0.8011979 +1 2.8451190 +1
Nb 6.65391616 +1 1.7360029 +1 2.7744770 +1
Nb 7.95168665 +1 -6.3048987 +1 -0.0132690 +1
Nb 4.62479640 +1 -5.3939405 +1 -0.1521458 +1
Nb 9.39538038 +1 -1.4578898 +1 0.1275955 +1
Nb 6.97214640 +1 -3.3958371 +1 0.0263918 +1
Nb 11.81249396 +1 0.5226612 +1 0.2423761 +1
Nb 8.41230606 +1 1.4509744 +1 0.1709860 +1
Tv 6.20934208 +1 8.8295255 +1 0.4347658 +1
Tv 5.79708492 +1 -4.6474295 +1 -7.8807544 +1
Tv 6.31703327 +1 -3.9681256 +1 8.0682872 +1
Optimized PM6_D3H4 data set:
MERS=(3,3,3) CHARGE=0 EF OUTPUT THREADS=1 PM6-D3H4 GRADIENTS
Niobium (Nb) (ICSD 76416) bcc (PM6-D3H4)
Nb -0.85058156 +1 0.4400295 +1 0.1421568 +1
Nb -3.47550978 +1 -0.1877267 +1 -0.3170510 +1
Nb 1.59442742 +1 3.0234451 +1 -0.0743540 +1
Nb -1.98345577 +1 2.8632263 +1 0.2249166 +1
Nb 4.07552086 +1 5.3673828 +1 -0.2301478 +1
Nb 0.45267304 +1 5.3817161 +1 0.1282315 +1
Nb 1.24537872 +1 -0.9796039 +1 -2.2848428 +1
Nb -1.37682857 +1 -1.6209132 +1 -2.7231939 +1
Nb 3.48311280 +1 2.0899434 +1 -2.4875953 +1
Nb 0.21557942 +1 1.4731953 +1 -2.1218585 +1
Nb 6.09086969 +1 3.8680288 +1 -2.7467333 +1
Nb 2.39700276 +1 4.4827897 +1 -2.1905087 +1
Nb 3.49365428 +1 -2.4546105 +1 -4.6930613 +1
Nb 0.84432179 +1 -3.0351178 +1 -5.1290353 +1
Nb 6.06179110 +1 -0.4566322 +1 -5.0720935 +1
Nb 2.39557222 +1 0.0556215 +1 -4.5467267 +1
Nb 8.28224505 +1 2.4984871 +1 -5.1615855 +1
Nb 4.94862186 +1 1.9066863 +1 -4.7724140 +1
Nb 1.89039219 +1 -1.7062647 +1 2.5524172 +1
Nb -1.91585663 +1 -1.1534322 +1 2.6690148 +1
Nb 4.11437536 +1 1.2666115 +1 2.1218106 +1
Nb 0.78349733 +1 0.6870283 +1 2.4211890 +1
Nb 5.64769021 +1 4.3318509 +1 2.6305795 +1
Nb 3.03651163 +1 3.7183135 +1 2.2357664 +1
Nb 3.69542453 +1 -2.3794931 +1 -0.1752776 +1
Nb 0.34861637 +1 -2.5702249 +1 0.2398226 +1
Nb 6.21314363 +1 -0.1268206 +1 -0.2439319 +1
Nb 2.58985905 +1 -0.0188540 +1 -0.0395487 +1
Nb 7.76218115 +1 2.9276583 +1 0.2843507 +1
Nb 5.11819757 +1 2.3357479 +1 -0.1626200 +1
Nb 5.69916686 +1 -3.4663056 +1 -2.5513367 +1
Nb 2.32083385 +1 -4.0161128 +1 -2.1320061 +1
Nb 8.29358261 +1 -1.6089541 +1 -2.7892938 +1
Nb 4.63897500 +1 -1.0581441 +1 -2.2759583 +1
Nb 9.78978831 +1 1.5462898 +1 -2.1695619 +1
Nb 7.21837038 +1 0.8812892 +1 -2.6116826 +1
Nb 4.11622049 +1 -2.7413461 +1 4.5189162 +1
Nb 0.27109896 +1 -2.0451984 +1 4.7307083 +1
Nb 5.58997508 +1 0.4372767 +1 5.1115161 +1
Nb 2.99419786 +1 -0.2317010 +1 4.6783681 +1
Nb 7.75121578 +1 3.5265479 +1 4.9415243 +1
Nb 4.48076855 +1 2.8633056 +1 5.2233950 +1
Nb 6.28632911 +1 -4.1845446 +1 2.0641053 +1
Nb 2.85800532 +1 -4.6567747 +1 2.4975311 +1
Nb 7.83039882 +1 -1.0994835 +1 2.6757947 +1
Nb 5.24205335 +1 -1.7278874 +1 2.2545257 +1
Nb 10.34965888 +1 0.9477267 +1 2.3558257 +1
Nb 6.73971959 +1 1.3896706 +1 2.8577882 +1
Nb 8.30454425 +1 -5.6833662 +1 -0.3382869 +1
Nb 4.88441497 +1 -5.6544351 +1 0.1585682 +1
Nb 9.92428376 +1 -2.5855649 +1 0.2156218 +1
Nb 7.27571311 +1 -3.1836365 +1 -0.2283503 +1
Nb 12.37703193 +1 -0.0462801 +1 0.1394429 +1
Nb 8.86168722 +1 -0.1218301 +1 0.3236199 +1
Tv 6.40848703 +1 7.9921204 +1 0.1440400 +1
Tv 6.43594142 +1 -4.3311933 +1 -7.2615920 +1
Tv 6.53970348 +1 -4.1519182 +1 7.3481458 +1