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CsHoVCl6

Alexandria ALEX

Alex-ID: agm005100392 · 空间群: P312 (#149)

基础信息

化学式
CsHoVCl6
Alex-ID
agm005100392
元素数
4
位点数
9
空间群
P312 (#149)
晶系
trigonal
体积
305.78
ų
晶胞参数 a
6.6672
Å
晶胞参数 b
6.6673
Å
晶胞参数 c
7.9430
Å
α 角
90.00
°
β 角
90.00
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
CsHoVCl6
Cs
1.00 · 11.1%
Ho
1.00 · 11.1%
V
1.00 · 11.1%
Cl
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.0119
eV/atom
形成能
-2.2691
eV/atom
校正后总能量
-42.4986
eV
原始总能量
-42.4986
eV

电子结构

间接带隙
1.4942
eV
直接带隙
1.5119
eV
费米能级态密度
-0.0003
总磁矩
3.0000
μB

其他信息

原型 ID

ABCD6_77_spg149

分解产物

CsV4Cl11 Cs3Ho2Cl9 CsHo2Cl7 V

计算时间

2022-08-14 10:58:44.161377

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: agm005100392).

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 agm005100392
data_agm005100392
_cell_length_a     6.66717
_cell_length_b     6.66725
_cell_length_c     7.94304
_cell_angle_alpha  90.00126
_cell_angle_beta   90.00117
_cell_angle_gamma  59.99964
_cell_volume       305.77674
_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
  Cs1 Cs 0.99998 0.00000 0.99999 1.00000
  Ho1 Ho 0.33331 0.33334 0.49999 1.00000
  V1 V 0.66664 0.66667 0.49999 1.00000
  Cl1 Cl 0.98399 0.37768 0.31484 1.00000
  Cl2 Cl 0.37766 0.98403 0.68515 1.00000
  Cl3 Cl 0.63827 0.37770 0.68515 1.00000
  Cl4 Cl 0.98400 0.63830 0.68515 1.00000
  Cl5 Cl 0.37766 0.63830 0.31483 1.00000
  Cl6 Cl 0.63827 0.98402 0.31483 1.00000
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