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V2NiHO6

Alexandria ALEX

Alex-ID: agm004975656 · 空间群: C2/c (#15)

基础信息

化学式
V2NiHO6
Alex-ID
agm004975656
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
291.22
ų
晶胞参数 a
5.5945
Å
晶胞参数 b
8.2394
Å
晶胞参数 c
8.2394
Å
α 角
71.46
°
β 角
61.48
°
γ 角
61.48
°

组成

元素组成(原子分数)
组成信息
化学式
V2NiHO6
V
4.00 · 20.0%
Ni
2.00 · 10.0%
H
2.00 · 10.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.1414
eV/atom
形成能
-1.8280
eV/atom
校正后总能量
-150.5808
eV
原始总能量
-131.0973
eV

电子结构

间接带隙
0.2226
eV
直接带隙
0.2226
eV
费米能级态密度
1.0233
总磁矩
6.0000
μB

其他信息

原型 ID

ABC2D6_1344_spg15

分解产物

V4O9 V2Ni5(HO3)4 VO2 H2O

计算时间

2022-07-23 20:32:47.173832

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: agm004975656).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm004975656
data_agm004975656
_cell_length_a     5.59447
_cell_length_b     8.23940
_cell_length_c     8.23940
_cell_angle_alpha  71.46179
_cell_angle_beta   61.48031
_cell_angle_gamma  61.48031
_cell_volume       291.21667
_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 0.31193 0.79645 0.57366 1.00000
  V2 V 0.18807 0.42634 0.20355 1.00000
  V3 V 0.68807 0.20355 0.42634 1.00000
  V4 V 0.81193 0.57366 0.79645 1.00000
  Ni1 Ni 0.25000 0.79938 0.20062 1.00000
  Ni2 Ni 0.75000 0.20062 0.79938 1.00000
  H1 H 0.25000 0.25766 0.74234 1.00000
  H2 H 0.75000 0.74234 0.25766 1.00000
  O1 O 0.10087 0.00465 0.65989 1.00000
  O2 O 0.39913 0.34011 0.99535 1.00000
  O3 O 0.89913 0.99535 0.34011 1.00000
  O4 O 0.60087 0.65989 0.00465 1.00000
  O5 O 0.48079 0.80115 0.32206 1.00000
  O6 O 0.01921 0.67794 0.19885 1.00000
  O7 O 0.51921 0.19885 0.67794 1.00000
  O8 O 0.98079 0.32206 0.80115 1.00000
  O9 O 0.11397 0.64787 0.67042 1.00000
  O10 O 0.38603 0.32958 0.35213 1.00000
  O11 O 0.88603 0.35213 0.32958 1.00000
  O12 O 0.61397 0.67042 0.64787 1.00000
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