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VHgCl3

Alexandria ALEX

Alex-ID: agm005753205 · 空间群: R-3 (#148)

基础信息

化学式
VHgCl3
Alex-ID
agm005753205
元素数
3
位点数
10
空间群
R-3 (#148)
晶系
trigonal
体积
304.99
ų
晶胞参数 a
6.0418
Å
晶胞参数 b
6.0418
Å
晶胞参数 c
10.2589
Å
α 角
72.87
°
β 角
72.87
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
VHgCl3
V
2.00 · 20.0%
Hg
2.00 · 20.0%
Cl
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0308
eV/atom
形成能
-1.3153
eV/atom
校正后总能量
-39.6347
eV
原始总能量
-39.6347
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0028
eV
费米能级态密度
10.5334
总磁矩
4.1692
μB

其他信息

原型 ID

ABC3_1163_spg148

分解产物

Hg VCl3

计算时间

2023-07-07 14:32:27.886768

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: agm005753205).

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 agm005753205
data_agm005753205
_cell_length_a     6.04182
_cell_length_b     6.04182
_cell_length_c     10.25891
_cell_angle_alpha  72.87442
_cell_angle_beta   72.87441
_cell_angle_gamma  60.00000
_cell_volume       304.99227
_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 0.16660 0.16660 0.50020 1.00000
  V2 V 0.83339 0.83339 0.49982 1.00000
  Hg1 Hg 0.33420 0.33420 0.99739 1.00000
  Hg2 Hg 0.66575 0.66575 0.00274 1.00000
  Cl1 Cl 0.09790 0.45274 0.64224 1.00000
  Cl2 Cl 0.80712 0.09790 0.64224 1.00000
  Cl3 Cl 0.54726 0.19288 0.35777 1.00000
  Cl4 Cl 0.19288 0.90210 0.35777 1.00000
  Cl5 Cl 0.90210 0.54726 0.35777 1.00000
  Cl6 Cl 0.45274 0.80712 0.64224 1.00000
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