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Cs3Hg4

Alexandria ALEX

Alex-ID: agm007943301 · 空间群: Cmcm (#63)

基础信息

化学式
Cs3Hg4
Alex-ID
agm007943301
元素数
2
位点数
14
空间群
Cmcm (#63)
晶系
orthorhombic
体积
645.18
ų
晶胞参数 a
7.3306
Å
晶胞参数 b
7.3306
Å
晶胞参数 c
17.8607
Å
α 角
90.00
°
β 角
90.00
°
γ 角
137.76
°

组成

元素组成(原子分数)
组成信息
化学式
Cs3Hg4
Cs
6.00 · 42.9%
Hg
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0157
eV/atom
形成能
-0.2095
eV/atom
校正后总能量
-10.9590
eV
原始总能量
-10.9590
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
8.6570
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4_387_spg63

分解产物

CsHg CsHg2

计算时间

2024-05-03 18:04:39.104272

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: agm007943301).

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 agm007943301
data_agm007943301
_cell_length_a     7.33059
_cell_length_b     7.33059
_cell_length_c     17.86067
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  137.76193
_cell_volume       645.18303
_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 0.79029 0.20971 0.59974 1.00000
  Cs2 Cs 0.20971 0.79029 0.40026 1.00000
  Cs3 Cs 0.79029 0.20971 0.90026 1.00000
  Cs4 Cs 0.20971 0.79029 0.09974 1.00000
  Cs5 Cs 0.50111 0.49889 0.75000 1.00000
  Cs6 Cs 0.49889 0.50111 0.25000 1.00000
  Hg1 Hg 0.20412 0.79588 0.75000 1.00000
  Hg2 Hg 0.79588 0.20412 0.25000 1.00000
  Hg3 Hg 0.07677 0.92323 0.59220 1.00000
  Hg4 Hg 0.50000 0.50000 0.50000 1.00000
  Hg5 Hg 0.07677 0.92323 0.90780 1.00000
  Hg6 Hg 0.92323 0.07677 0.40780 1.00000
  Hg7 Hg 0.50000 0.50000 0.00000 1.00000
  Hg8 Hg 0.92323 0.07677 0.09220 1.00000
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