V5NiH20NO22
Alexandria ALEXAlex-ID: agm006229813 · 空间群: P-1 (#2)
基础信息
化学式
V5NiH20NO22
Alex-ID
agm006229813
元素数
5
位点数
98
空间群
P-1 (#2)
晶系
triclinic
体积
942.77
ų
晶胞参数 a
8.7800
Å
晶胞参数 b
11.1518
Å
晶胞参数 c
11.3346
Å
α 角
65.54
°
β 角
71.41
°
γ 角
73.57
°
组成
元素组成（原子分数）
组成信息
化学式
V5NiH20NO22
V
10.00 · 10.2%
Ni
2.00 · 2.0%
H
40.00 · 40.8%
N
2.00 · 2.0%
O
44.00 · 44.9%
能量与稳定性
凸包上方能量
0.0457
eV/atom
形成能
-1.6313
eV/atom
校正后总能量
-626.2803
eV
原始总能量
-574.2316
eV
电子结构
间接带隙
2.4083
eV
直接带隙
2.4135
eV
费米能级态密度
0.0000
总磁矩
3.7610
μB
其他信息
原型 ID
ABC5D20E22_0_spg2
分解产物
V4O9 V2Ni5(HO3)4 VO2 V3N2O7 H2O
计算时间
2024-11-08 07:44:53
引用参考
Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006229813).
文献引用
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
BibTeX
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}晶体结构 3D 渲染
加载 3D 结构...
样式: Ball & Stick
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm006229813
data_agm006229813
_cell_length_a 8.78003
_cell_length_b 11.15184
_cell_length_c 11.33463
_cell_angle_alpha 65.54004
_cell_angle_beta 71.41149
_cell_angle_gamma 73.57392
_cell_volume 942.76984
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V1 V 0.30654 0.25584 0.77126 1.00000
V2 V 0.69346 0.74416 0.22874 1.00000
V3 V 0.62028 0.23258 0.54500 1.00000
V4 V 0.37972 0.76742 0.45500 1.00000
V5 V 0.64108 0.29238 0.78936 1.00000
V6 V 0.35892 0.70762 0.21064 1.00000
V7 V 0.67453 0.51901 0.50889 1.00000
V8 V 0.32547 0.48099 0.49111 1.00000
V9 V 0.64928 0.45697 0.26388 1.00000
V10 V 0.35072 0.54303 0.73612 1.00000
Ni1 Ni 0.21442 0.26453 0.21870 1.00000
Ni2 Ni 0.78558 0.73547 0.78130 1.00000
H1 H 0.03806 0.09861 0.25078 1.00000
H2 H 0.96194 0.90139 0.74922 1.00000
H3 H 0.94564 0.13984 0.37630 1.00000
H4 H 0.05436 0.86016 0.62370 1.00000
H5 H 0.22502 0.16685 0.46407 1.00000
H6 H 0.77498 0.83315 0.53593 1.00000
H7 H 0.37068 0.24837 0.39095 1.00000
H8 H 0.62932 0.75163 0.60905 1.00000
H9 H 0.13207 0.47726 0.30867 1.00000
H10 H 0.86793 0.52274 0.69133 1.00000
H11 H 0.98930 0.48169 0.24870 1.00000
H12 H 0.01070 0.51831 0.75130 1.00000
H13 H 0.43965 0.39281 0.01053 1.00000
H14 H 0.56035 0.60719 0.98947 1.00000
H15 H 0.42642 0.43599 0.13163 1.00000
H16 H 0.57358 0.56401 0.86837 1.00000
H17 H 0.12659 0.37783 0.97350 1.00000
H18 H 0.87341 0.62217 0.02650 1.00000
H19 H 0.96899 0.34696 0.09785 1.00000
H20 H 0.03101 0.65304 0.90215 1.00000
H21 H 0.39626 0.13557 0.04575 1.00000
H22 H 0.60374 0.86443 0.95425 1.00000
H23 H 0.33685 0.02353 0.18576 1.00000
H24 H 0.66315 0.97647 0.81424 1.00000
H25 H 0.04040 0.95357 0.14988 1.00000
H26 H 0.95960 0.04643 0.85012 1.00000
H27 H 0.06451 0.09279 0.03564 1.00000
H28 H 0.93549 0.90721 0.96436 1.00000
H29 H 0.95883 0.17530 0.61177 1.00000
H30 H 0.04117 0.82470 0.38823 1.00000
H31 H 0.08915 0.24662 0.61140 1.00000
H32 H 0.91085 0.75338 0.38860 1.00000
H33 H 0.67542 0.10488 0.32708 1.00000
H34 H 0.32458 0.89512 0.67292 1.00000
H35 H 0.78753 0.07627 0.18766 1.00000
H36 H 0.21247 0.92373 0.81234 1.00000
H37 H 0.59490 0.16678 0.19223 1.00000
H38 H 0.40510 0.83322 0.80777 1.00000
H39 H 0.62101 0.00061 0.27974 1.00000
H40 H 0.37899 0.99939 0.72026 1.00000
N1 N 0.66912 0.08750 0.24585 1.00000
N2 N 0.33088 0.91250 0.75415 1.00000
O1 O 0.17036 0.16089 0.86921 1.00000
O2 O 0.82964 0.83911 0.13079 1.00000
O3 O 0.72245 0.12721 0.46759 1.00000
O4 O 0.27755 0.87279 0.53241 1.00000
O5 O 0.75450 0.22249 0.89702 1.00000
O6 O 0.24550 0.77751 0.10298 1.00000
O7 O 0.79489 0.63298 0.38998 1.00000
O8 O 0.20511 0.36702 0.61002 1.00000
O9 O 0.78236 0.58444 0.18737 1.00000
O10 O 0.21764 0.41556 0.81263 1.00000
O11 O 0.51966 0.64509 0.58868 1.00000
O12 O 0.48034 0.35491 0.41132 1.00000
O13 O 0.75318 0.34823 0.19173 1.00000
O14 O 0.24682 0.65177 0.80827 1.00000
O15 O 0.49431 0.55518 0.16457 1.00000
O16 O 0.50569 0.44482 0.83543 1.00000
O17 O 0.44139 0.16033 0.66118 1.00000
O18 O 0.55861 0.83967 0.33882 1.00000
O19 O 0.46012 0.20529 0.87098 1.00000
O20 O 0.53988 0.79471 0.12902 1.00000
O21 O 0.72721 0.19154 0.67638 1.00000
O22 O 0.27279 0.80846 0.32362 1.00000
O23 O 0.76746 0.43147 0.64335 1.00000
O24 O 0.23254 0.56853 0.35665 1.00000
O25 O 0.51376 0.59573 0.38060 1.00000
O26 O 0.48624 0.40427 0.61940 1.00000
O27 O 0.73982 0.38584 0.42900 1.00000
O28 O 0.26018 0.61416 0.57100 1.00000
O29 O 0.05386 0.12856 0.31691 1.00000
O30 O 0.94614 0.87144 0.68309 1.00000
O31 O 0.31630 0.18678 0.38228 1.00000
O32 O 0.68370 0.81322 0.61772 1.00000
O33 O 0.08402 0.42349 0.28394 1.00000
O34 O 0.91598 0.57651 0.71606 1.00000
O35 O 0.41417 0.36246 0.10948 1.00000
O36 O 0.58583 0.63754 0.89052 1.00000
O37 O 0.08647 0.34941 0.07204 1.00000
O38 O 0.91353 0.65059 0.92796 1.00000
O39 O 0.36581 0.11276 0.14396 1.00000
O40 O 0.63419 0.88724 0.85604 1.00000
O41 O 0.01049 0.05010 0.13028 1.00000
O42 O 0.98951 0.94990 0.86972 1.00000
O43 O 0.07608 0.16477 0.60538 1.00000
O44 O 0.92392 0.83523 0.39462 1.00000
