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CsHgSb2

Alexandria ALEX

Alex-ID: agm005772582 · 空间群: C2/c (#15)

基础信息

化学式
CsHgSb2
Alex-ID
agm005772582
元素数
3
位点数
8
空间群
C2/c (#15)
晶系
monoclinic
体积
298.90
ų
晶胞参数 a
7.3542
Å
晶胞参数 b
7.3564
Å
晶胞参数 c
8.3455
Å
α 角
106.06
°
β 角
106.02
°
γ 角
124.59
°

组成

元素组成(原子分数)
组成信息
化学式
CsHgSb2
Cs
2.00 · 25.0%
Hg
2.00 · 25.0%
Sb
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0594
eV/atom
形成能
-0.2178
eV/atom
校正后总能量
-20.6667
eV
原始总能量
-20.6667
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0021
eV
费米能级态密度
1.9478
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_9580_spg15

分解产物

CsHgSb Sb

计算时间

2023-07-14 17:28:12.146799

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: agm005772582).

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 agm005772582
data_agm005772582
_cell_length_a     7.35417
_cell_length_b     7.35639
_cell_length_c     8.34555
_cell_angle_alpha  106.05779
_cell_angle_beta   106.02360
_cell_angle_gamma  124.59200
_cell_volume       298.90293
_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 0.98232 0.01718 0.99980 1.00000
  Cs2 Cs 0.26766 0.73280 0.50017 1.00000
  Hg1 Hg 0.58867 0.41049 0.49980 1.00000
  Hg2 Hg 0.66131 0.33949 0.00021 1.00000
  Sb1 Sb 0.52074 0.97881 0.17601 1.00000
  Sb2 Sb 0.72927 0.77123 0.32399 1.00000
  Sb3 Sb 0.02130 0.47950 0.82400 1.00000
  Sb4 Sb 0.22873 0.27051 0.67600 1.00000
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