1293 Niobium (Nb) (ICSD 76416) bcc
(Previous) tetrakis(Acetonitrile-N)-tribromo-zirconium (acetonitrile-N)-pentabromo-zirconium acetonitrile solvate (FINBEJ10)
(Back) Elements:
Nb 1
(Z = 54)
(Periodic Table)
(Next) tris(Diethyl ether)-lithium hexamethyl-niobium(v) (POZJAP)
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 -76.1 calc'd using PM7
PM7: 3.63 3.63 3.61 93.70 86.72 92.26 47.24 6.532 -5.4 calc'd using PM7 (ref: 0.0)
PM6: 3.43 3.44 3.46 90.26 90.30 90.23 40.89 7.546 50.0 calc'd using PM6
X-Ray PM7 PM6
For X-Ray structure, contact the ICSD: https://icsd.fiz-karlsruhe.de/search/index.xhtml/
Optimized PM7 data set:
MERS=(3,3,3) GNORM=4
Niobium (Nb) (ICSD 76416) bcc
h=0 hr=element
Nb -0.76633849 +1 1.20944189 +1 -0.06355177 +1
Nb -3.22467988 +1 -0.68907107 +1 -0.14557812 +1
Nb 1.63453694 +1 3.34832397 +1 0.03173203 +1
Nb -1.73340301 +1 4.10106582 +1 -0.02190698 +1
Nb 4.09273654 +1 5.24890083 +1 0.10417847 +1
Nb 0.67081884 +1 6.23942613 +1 0.07945121 +1
Nb 1.93297388 +1 -2.06385401 +1 -2.70975985 +1
Nb -1.53807032 +1 -1.01198058 +1 -2.77144144 +1
Nb 4.38281379 +1 -0.15477139 +1 -2.63160203 +1
Nb 0.96063754 +1 0.82482788 +1 -2.66594904 +1
Nb 5.78533841 +1 4.92986671 +1 -2.51663319 +1
Nb 3.41308740 +1 2.73446304 +1 -2.58676815 +1
Nb 3.42066163 +1 -2.72284816 +1 -5.34628139 +1
Nb 0.07767441 +1 -2.01179981 +1 -5.36763526 +1
Nb 5.87208573 +1 -0.80591812 +1 -5.26683731 +1
Nb 2.45440040 +1 0.17929251 +1 -5.30097372 +1
Nb 7.39777249 +1 3.92900711 +1 -5.11336862 +1
Nb 4.90511832 +1 2.08265030 +1 -5.22221713 +1
Nb 1.84640291 +1 -2.05725231 +1 2.53834512 +1
Nb -1.57250777 +1 -1.08208913 +1 2.50366172 +1
Nb 3.37598501 +1 2.67688137 +1 2.68687898 +1
Nb 0.88015487 +1 0.83653417 +1 2.58848660 +1
Nb 5.74752731 +1 4.86769899 +1 2.74994043 +1
Nb 2.40205440 +1 5.57097330 +1 2.73784280 +1
Nb 3.57455526 +1 -2.43824352 +1 -0.05812598 +1
Nb 0.20139151 +1 -1.68373672 +1 -0.11797835 +1
Nb 6.03406542 +1 -0.53400759 +1 0.01208958 +1
Nb 2.60379447 +1 0.45469550 +1 -0.01085033 +1
Nb 7.52206033 +1 4.25156300 +1 0.13604172 +1
Nb 5.06259192 +1 2.35641846 +1 0.05530849 +1
Nb 6.31961748 +1 -5.93959683 +1 -2.72501089 +1
Nb 2.90284619 +1 -4.95937324 +1 -2.76682798 +1
Nb 7.72463540 +1 -0.85590299 +1 -2.61655445 +1
Nb 5.35746837 +1 -3.04585449 +1 -2.67510699 +1
Nb 10.22165659 +1 0.98038733 +1 -2.51533852 +1
Nb 6.75691660 +1 2.03681404 +1 -2.57005370 +1
Nb 3.69983996 +1 -2.10284185 +1 5.19434843 +1
Nb 1.33082397 +1 -4.30054049 +1 5.12102621 +1
Nb 6.19983594 +1 -0.26813309 +1 5.29343451 +1
Nb 2.73362311 +1 0.78454144 +1 5.24032445 +1
Nb 8.65102794 +1 1.64090784 +1 5.37461510 +1
Nb 5.23069018 +1 2.62711711 +1 5.33926388 +1
Nb 5.31210800 +1 -3.10593124 +1 2.59812880 +1
Nb 2.81707300 +1 -4.94697722 +1 2.48845542 +1
Nb 7.68356446 +1 -0.91692208 +1 2.65721373 +1
Nb 4.34178705 +1 -0.21354939 +1 2.63986078 +1
Nb 10.14031748 +1 0.99268036 +1 2.74022976 +1
Nb 6.71298965 +1 1.97375786 +1 2.70374488 +1
Nb 7.97677966 +1 -6.31750372 +1 -0.07584786 +1
Nb 4.54410339 +1 -5.32997467 +1 -0.10749835 +1
Nb 9.46335218 +1 -1.52921047 +1 0.03695457 +1
Nb 7.00119951 +1 -3.42753689 +1 -0.02927403 +1
Nb 11.86351817 +1 0.61212332 +1 0.14381869 +1
Nb 8.49270134 +1 1.36352304 +1 0.08620293 +1
Tv 6.34664321 +1 8.83191572 +1 0.30639969 +1
Tv 5.95528649 +1 -4.53392424 +1 -7.90302542 +1
Tv 6.20643088 +1 -3.97321689 +1 7.91843536 +1
Optimized PM6 data set:
PM6 MERS=(3,3,3) GNORM=4
Niobium (Nb) (ICSD 76416) bcc
Nb -0.20852143 +1 0.00502542 +1 0.00257276 +1
Nb -3.02461807 +1 0.01673972 +1 -0.01244078 +1
Nb 1.78485867 +1 2.80536928 +1 -0.02475735 +1
Nb -1.17609540 +1 2.81011182 +1 -0.01934128 +1
Nb 3.78898878 +1 5.59630520 +1 -0.01486188 +1
Nb 0.85703892 +1 5.65097191 +1 -0.02871805 +1
Nb 1.82119240 +1 -1.37766331 +1 -2.42890941 +1
Nb -1.15479372 +1 -1.39962197 +1 -2.44802223 +1
Nb 3.75813808 +1 1.41879170 +1 -2.48910994 +1
Nb 0.80404746 +1 1.40955600 +1 -2.44361890 +1
Nb 5.75227982 +1 4.17216493 +1 -2.49599018 +1
Nb 2.77894922 +1 4.20546747 +1 -2.45767591 +1
Nb 3.74661804 +1 -2.80825973 +1 -4.83814953 +1
Nb 0.88157159 +1 -2.82127398 +1 -4.85861214 +1
Nb 5.74311614 +1 -0.00070839 +1 -4.81080994 +1
Nb 2.80242092 +1 0.02972752 +1 -4.80689700 +1
Nb 7.73720150 +1 2.76871454 +1 -4.90601170 +1
Nb 4.75536638 +1 2.79980323 +1 -4.78944051 +1
Nb 1.80323068 +1 -1.38197458 +1 2.49013354 +1
Nb -1.21649931 +1 -1.38497358 +1 2.44374078 +1
Nb 3.78666252 +1 1.38810393 +1 2.48987034 +1
Nb 0.80759922 +1 1.38778695 +1 2.41825489 +1
Nb 5.72692169 +1 4.14874664 +1 2.45543330 +1
Nb 2.82871756 +1 4.17009530 +1 2.41457091 +1
Nb 3.75343101 +1 -2.81878742 +1 -0.00501212 +1
Nb 0.87917009 +1 -2.77474691 +1 0.01122872 +1
Nb 5.77135844 +1 -0.01193719 +1 0.02718184 +1
Nb 2.82699534 +1 0.01091452 +1 -0.00558539 +1
Nb 7.70657550 +1 2.76747285 +1 -0.01764397 +1
Nb 4.80598920 +1 2.76306986 +1 -0.00609049 +1
Nb 5.73582219 +1 -4.18868691 +1 -2.42374576 +1
Nb 2.84830981 +1 -4.15050877 +1 -2.37432126 +1
Nb 7.71874931 +1 -1.43465396 +1 -2.42341591 +1
Nb 4.81124043 +1 -1.38359104 +1 -2.42859512 +1
Nb 9.64067700 +1 1.38141573 +1 -2.44980666 +1
Nb 6.79363627 +1 1.40355168 +1 -2.40473608 +1
Nb 3.81071104 +1 -2.82970660 +1 4.89560788 +1
Nb 0.89083457 +1 -2.76680729 +1 4.78308968 +1
Nb 5.79157955 +1 0.00050240 +1 4.81403000 +1
Nb 2.80783915 +1 0.00847702 +1 4.78351836 +1
Nb 7.78559876 +1 2.77327356 +1 4.90324375 +1
Nb 4.78748147 +1 2.77688639 +1 4.77050991 +1
Nb 5.77505689 +1 -4.26788060 +1 2.45257108 +1
Nb 2.82279727 +1 -4.24411696 +1 2.42965443 +1
Nb 7.74368739 +1 -1.41631696 +1 2.45828746 +1
Nb 4.79468164 +1 -1.41581502 +1 2.46554247 +1
Nb 9.69166036 +1 1.35448698 +1 2.43521626 +1
Nb 6.75544440 +1 1.34906888 +1 2.47049609 +1
Nb 7.76277415 +1 -5.64833087 +1 0.01290803 +1
Nb 4.79344882 +1 -5.57069052 +1 0.00866554 +1
Nb 9.73247375 +1 -2.84525425 +1 0.01824107 +1
Nb 6.76346744 +1 -2.81393921 +1 0.01193403 +1
Nb 11.70060772 +1 -0.02761465 +1 0.01824971 +1
Nb 8.72034036 +1 -0.02329684 +1 0.01790544 +1
Tv 5.93370710 +1 8.41870078 +1 -0.01917647 +1
Tv 5.92908396 +1 -4.24534293 +1 -7.32071079 +1
Tv 5.95651609 +1 -4.24839961 +1 7.35364522 +1