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VH6W

Alexandria ALEX

Alex-ID: agm007363589 · 空间群: C2/c (#15)

基础信息

化学式
VH6W
Alex-ID
agm007363589
元素数
3
位点数
16
空间群
C2/c (#15)
晶系
monoclinic
体积
109.19
ų
晶胞参数 a
4.8130
Å
晶胞参数 b
4.8130
Å
晶胞参数 c
6.0018
Å
α 角
79.24
°
β 角
79.24
°
γ 角
121.74
°

组成

元素组成(原子分数)
组成信息
化学式
VH6W
V
2.00 · 12.5%
H
12.00 · 75.0%
W
2.00 · 12.5%

能量与稳定性

凸包上方能量
0.1547
eV/atom
形成能
0.0405
eV/atom
校正后总能量
-82.3731
eV
原始总能量
-82.3731
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0232
eV
费米能级态密度
5.2634
总磁矩
1.3438
μB

其他信息

原型 ID

ABC6_1258_spg9

分解产物

VH2 W H2

计算时间

2024-02-08 08:07:57

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: agm007363589).

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 agm007363589
data_agm007363589
_cell_length_a     4.81297
_cell_length_b     4.81297
_cell_length_c     6.00177
_cell_angle_alpha  79.24094
_cell_angle_beta   79.24094
_cell_angle_gamma  121.74244
_cell_volume       109.19327
_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 0.00000 0.00000 0.00000 1.00000
  V2 V 0.00000 0.00000 0.50000 1.00000
  H1 H 0.16374 0.31240 0.69955 1.00000
  H2 H 0.41683 0.07749 0.87039 1.00000
  H3 H 0.31240 0.16374 0.19955 1.00000
  H4 H 0.07749 0.41683 0.37039 1.00000
  H5 H 0.83626 0.68760 0.30045 1.00000
  H6 H 0.58317 0.92251 0.12961 1.00000
  H7 H 0.68760 0.83626 0.80045 1.00000
  H8 H 0.92251 0.58317 0.62961 1.00000
  H9 H 0.82562 0.57007 0.95897 1.00000
  H10 H 0.17438 0.42993 0.04103 1.00000
  H11 H 0.57007 0.82562 0.45897 1.00000
  H12 H 0.42993 0.17438 0.54103 1.00000
  W1 W 0.73296 0.26704 0.25000 1.00000
  W2 W 0.26704 0.73296 0.75000 1.00000
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