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V2Mo2H5

Alexandria ALEX

Alex-ID: agm007321097 · 空间群: Imma (#74)

基础信息

化学式
V2Mo2H5
Alex-ID
agm007321097
元素数
3
位点数
18
空间群
Imma (#74)
晶系
orthorhombic
体积
141.81
ų
晶胞参数 a
6.8774
Å
晶胞参数 b
6.8774
Å
晶胞参数 c
6.8774
Å
α 角
139.08
°
β 角
137.73
°
γ 角
60.29
°

组成

元素组成(原子分数)
组成信息
化学式
V2Mo2H5
V
4.00 · 22.2%
Mo
4.00 · 22.2%
H
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.1494
eV/atom
形成能
-0.0734
eV/atom
校正后总能量
-113.5176
eV
原始总能量
-113.5176
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
10.7656
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C5_129_spg46

分解产物

VMo6 MoH VH2

计算时间

2024-02-07 23:19:12

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: agm007321097).

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 agm007321097
data_agm007321097
_cell_length_a     6.87738
_cell_length_b     6.87738
_cell_length_c     6.87738
_cell_angle_alpha  139.07860
_cell_angle_beta   137.73202
_cell_angle_gamma  60.28962
_cell_volume       141.81333
_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 0.50000 0.93500 0.43500 1.00000
  V2 V 0.00000 0.43500 0.43500 1.00000
  V3 V 0.66758 0.18488 0.35246 1.00000
  V4 V 0.33242 0.68488 0.51729 1.00000
  Mo1 Mo 0.69094 0.56430 0.99646 1.00000
  Mo2 Mo 0.30906 0.30552 0.87337 1.00000
  Mo3 Mo 0.06784 0.06430 0.87337 1.00000
  Mo4 Mo 0.93216 0.80552 0.99646 1.00000
  H1 H 0.21164 0.14665 0.43490 1.00000
  H2 H 0.78836 0.22326 0.93501 1.00000
  H3 H 0.21175 0.64665 0.93501 1.00000
  H4 H 0.78825 0.72326 0.43490 1.00000
  H5 H 0.39698 0.33171 0.43488 1.00000
  H6 H 0.60302 0.03790 0.93473 1.00000
  H7 H 0.39683 0.83171 0.93473 1.00000
  H8 H 0.60317 0.53790 0.43488 1.00000
  H9 H 0.00000 0.93478 0.43478 1.00000
  H10 H 1.00000 0.43478 0.93478 1.00000
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