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V5HgSe8

Alexandria ALEX

Alex-ID: agm006115285 · 空间群: C2/m (#12)

基础信息

化学式
V5HgSe8
Alex-ID
agm006115285
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
281.73
ų
晶胞参数 a
3.4382
Å
晶胞参数 b
9.1161
Å
晶胞参数 c
9.4179
Å
α 角
103.66
°
β 角
100.52
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
V5HgSe8
V
5.00 · 35.7%
Hg
1.00 · 7.1%
Se
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0310
eV/atom
形成能
-0.6406
eV/atom
校正后总能量
-82.8468
eV
原始总能量
-82.8468
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0096
eV
费米能级态密度
7.1950
总磁矩
4.0333
μB

其他信息

原型 ID

AB5C8_199_spg12

分解产物

V7Se12 V3Se4 Hg

计算时间

2023-08-11 09:06:23.695898

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: agm006115285).

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 agm006115285
data_agm006115285
_cell_length_a     3.43820
_cell_length_b     9.11615
_cell_length_c     9.41794
_cell_angle_alpha  103.65933
_cell_angle_beta   100.51745
_cell_angle_gamma  90.00000
_cell_volume       281.73288
_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 0.29040 0.65369 0.58080 1.00000
  V2 V 0.70965 0.34633 0.41930 1.00000
  V3 V 0.35562 0.99951 0.71124 1.00000
  V4 V 0.64433 0.00049 0.28866 1.00000
  V5 V 0.99999 0.00004 0.99999 1.00000
  Hg1 Hg 0.50004 0.49989 0.00007 1.00000
  Se1 Se 0.24006 0.15270 0.48013 1.00000
  Se2 Se 0.75991 0.84725 0.51981 1.00000
  Se3 Se 0.16240 0.50081 0.32481 1.00000
  Se4 Se 0.83765 0.49920 0.67531 1.00000
  Se5 Se 0.08625 0.81992 0.17251 1.00000
  Se6 Se 0.91370 0.18009 0.82739 1.00000
  Se7 Se 0.42938 0.81556 0.85876 1.00000
  Se8 Se 0.57062 0.18452 0.14123 1.00000
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