导航

HEAS Data Platform · 材料科学计算数据库

VHSe

Alexandria ALEX

Alex-ID: agm003598640 · 空间群: C2/m (#12)

基础信息

化学式
VHSe
Alex-ID
agm003598640
元素数
3
位点数
6
空间群
C2/m (#12)
晶系
monoclinic
体积
78.57
ų
晶胞参数 a
3.0599
Å
晶胞参数 b
3.0592
Å
晶胞参数 c
10.3029
Å
α 角
54.56
°
β 角
89.66
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
VHSe
V
2.00 · 33.3%
H
2.00 · 33.3%
Se
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0874
eV/atom
形成能
-0.4325
eV/atom
校正后总能量
-34.2931
eV
原始总能量
-34.2931
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0008
eV
费米能级态密度
3.9730
总磁矩
-0.7205
μB

其他信息

原型 ID

ABC_5_spg129

分解产物

V3Se4 V(HSe)2 VH2

计算时间

2022-03-07 05:54:40.672761

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: agm003598640).

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 agm003598640
data_agm003598640
_cell_length_a     3.05989
_cell_length_b     3.05921
_cell_length_c     10.30286
_cell_angle_alpha  54.55607
_cell_angle_beta   89.65848
_cell_angle_gamma  90.00170
_cell_volume       78.56893
_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 0.24735 0.98800 0.63419 1.00000
  V2 V 0.75265 0.01200 0.36581 1.00000
  H1 H 0.74979 0.24983 0.50001 1.00000
  H2 H 0.25021 0.75017 0.49999 1.00000
  Se1 Se 0.25598 0.82708 0.20443 1.00000
  Se2 Se 0.74402 0.17292 0.79557 1.00000
获取直接链接