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VH4

Alexandria ALEX

Alex-ID: agm090190141 · 空间群: C2/m (#12)

基础信息

化学式
VH4
Alex-ID
agm090190141
元素数
2
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
51.66
ų
晶胞参数 a
3.3823
Å
晶胞参数 b
2.8570
Å
晶胞参数 c
6.0699
Å
α 角
103.58
°
β 角
83.49
°
γ 角
115.01
°

组成

元素组成(原子分数)
组成信息
化学式
VH4
V
2.00 · 20.0%
H
8.00 · 80.0%

能量与稳定性

凸包上方能量
0.1978
eV/atom
形成能
0.0150
eV/atom
校正后总能量
-44.0051
eV
原始总能量
-44.0051
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0059
eV
费米能级态密度
2.7340
总磁矩
0.7246
μB

其他信息

原型 ID

AB4_25_spg2

分解产物

VH2 H2

计算时间

2025-06-11 18:30:14

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: agm090190141).

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 agm090190141
data_agm090190141
_cell_length_a     3.38227
_cell_length_b     2.85698
_cell_length_c     6.06994
_cell_angle_alpha  103.58198
_cell_angle_beta   83.49193
_cell_angle_gamma  115.00994
_cell_volume       51.66157
_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 0.01061 0.13962 0.76885 1.00000
  V2 V 0.98939 0.86038 0.23115 1.00000
  H1 H 0.19305 0.81420 0.93548 1.00000
  H2 H 0.80695 0.18580 0.06452 1.00000
  H3 H 0.25847 0.12956 0.50016 1.00000
  H4 H 0.74153 0.87044 0.49984 1.00000
  H5 H 0.77742 0.32031 0.36401 1.00000
  H6 H 0.22258 0.67969 0.63599 1.00000
  H7 H 0.61360 0.43861 0.76396 1.00000
  H8 H 0.38640 0.56139 0.23604 1.00000
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