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Cs4Hg

Alexandria ALEX

Alex-ID: agm003297779 · 空间群: P2/c (#13)

基础信息

化学式
Cs4Hg
Alex-ID
agm003297779
元素数
2
位点数
10
空间群
P2/c (#13)
晶系
monoclinic
体积
896.22
ų
晶胞参数 a
9.2852
Å
晶胞参数 b
9.4313
Å
晶胞参数 c
10.8284
Å
α 角
90.00
°
β 角
90.00
°
γ 角
109.07
°

组成

元素组成(原子分数)
组成信息
化学式
Cs4Hg
Cs
8.00 · 80.0%
Hg
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.0223
eV/atom
形成能
-0.0724
eV/atom
校正后总能量
-8.2970
eV
原始总能量
-8.2970
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0080
eV
费米能级态密度
12.7674
总磁矩
-0.0001
μB

其他信息

原型 ID

AB4_12_spg13

分解产物

Cs2Hg Cs

计算时间

2022-01-17 21:19:59.538642

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: agm003297779).

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 agm003297779
data_agm003297779
_cell_length_a     9.28521
_cell_length_b     9.43127
_cell_length_c     10.82841
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.07060
_cell_volume       896.21514
_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 0.24499 0.50119 0.62340 1.00000
  Cs2 Cs 0.75501 0.99881 0.62340 1.00000
  Cs3 Cs 0.25250 0.99343 0.87802 1.00000
  Cs4 Cs 0.74750 0.50657 0.87802 1.00000
  Cs5 Cs 0.74750 0.00657 0.12198 1.00000
  Cs6 Cs 0.25250 0.49343 0.12198 1.00000
  Cs7 Cs 0.24499 0.00119 0.37660 1.00000
  Cs8 Cs 0.75501 0.49881 0.37660 1.00000
  Hg1 Hg 0.50000 0.75000 0.37056 1.00000
  Hg2 Hg 0.50000 0.25000 0.62944 1.00000
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