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Cs3HfCl7

Alexandria ALEX

Alex-ID: agm005960209 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式
Cs3HfCl7
Alex-ID
agm005960209
元素数
3
位点数
22
空间群
P4/mbm (#127)
晶系
tetragonal
体积
801.48
ų
晶胞参数 a
7.4126
Å
晶胞参数 b
10.3982
Å
晶胞参数 c
10.3982
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Cs3HfCl7
Cs
6.00 · 27.3%
Hf
2.00 · 9.1%
Cl
14.00 · 63.6%

能量与稳定性

凸包上方能量
0.0251
eV/atom
形成能
-2.3740
eV/atom
校正后总能量
-94.8277
eV
原始总能量
-94.8277
eV

电子结构

间接带隙
3.4143
eV
直接带隙
3.4143
eV
费米能级态密度
0.0000
总磁矩
0.2911
μB

其他信息

原型 ID

AB3C7_16_spg127

分解产物

Cs2HfCl6 CsCl

计算时间

2023-08-11 15:26:41.972619

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: agm005960209).

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 agm005960209
data_agm005960209
_cell_length_a     7.41261
_cell_length_b     10.39825
_cell_length_c     10.39825
_cell_angle_alpha  89.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       801.47745
_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 0.50000 0.18063 0.68063 1.00000
  Cs2 Cs 0.50000 0.68063 0.81937 1.00000
  Cs3 Cs 0.50000 0.31937 0.18063 1.00000
  Cs4 Cs 0.50000 0.81937 0.31937 1.00000
  Cs5 Cs 0.00000 0.50000 0.50000 1.00000
  Cs6 Cs 0.00000 0.00000 0.00000 1.00000
  Hf1 Hf 0.00000 0.00000 0.50000 1.00000
  Hf2 Hf 0.00000 0.50000 0.00000 1.00000
  Cl1 Cl 0.76270 0.38317 0.88317 1.00000
  Cl2 Cl 0.76270 0.61683 0.11683 1.00000
  Cl3 Cl 0.76270 0.11683 0.38317 1.00000
  Cl4 Cl 0.76270 0.88317 0.61683 1.00000
  Cl5 Cl 0.23730 0.38317 0.88317 1.00000
  Cl6 Cl 0.23730 0.88317 0.61683 1.00000
  Cl7 Cl 0.23730 0.11683 0.38317 1.00000
  Cl8 Cl 0.23730 0.61683 0.11683 1.00000
  Cl9 Cl 0.50000 0.00000 0.00000 1.00000
  Cl10 Cl 0.50000 0.50000 0.50000 1.00000
  Cl11 Cl 0.00000 0.83267 0.33267 1.00000
  Cl12 Cl 0.00000 0.33267 0.16733 1.00000
  Cl13 Cl 0.00000 0.66733 0.83267 1.00000
  Cl14 Cl 0.00000 0.16733 0.66733 1.00000
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