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Cs8Hg2Au3

Alexandria ALEX

Alex-ID: agm010226576 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
Cs8Hg2Au3
Alex-ID
agm010226576
元素数
3
位点数
13
空间群
Cmmm (#65)
晶系
orthorhombic
体积
730.57
ų
晶胞参数 a
11.0788
Å
晶胞参数 b
11.0788
Å
晶胞参数 c
6.3214
Å
α 角
89.88
°
β 角
89.88
°
γ 角
70.32
°

组成

元素组成（原子分数）
组成信息
化学式
Cs8Hg2Au3
Cs
8.00 · 61.5%
Hg
2.00 · 15.4%
Au
3.00 · 23.1%

能量与稳定性

凸包上方能量
0.0327
eV/atom
形成能
-0.2015
eV/atom
校正后总能量
-20.0250
eV
原始总能量
-20.0250
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
11.9676
总磁矩
0.0001
μB

其他信息

原型 ID

A2B3C8_124_spg12

分解产物

Cs5Au4 Cs2Hg Cs2Au

计算时间

2024-05-09 14:13:43.147365

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: agm010226576).

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 agm010226576
data_agm010226576
_cell_length_a     11.07882
_cell_length_b     11.07882
_cell_length_c     6.32140
_cell_angle_alpha  89.88274
_cell_angle_beta   89.88274
_cell_angle_gamma  70.32029
_cell_volume       730.56851
_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 0.37962 0.37962 0.99814 1.00000
  Cs2 Cs 0.62038 0.62038 0.00186 1.00000
  Cs3 Cs 0.88722 0.88722 0.00114 1.00000
  Cs4 Cs 0.11278 0.11278 0.99886 1.00000
  Cs5 Cs 0.87323 0.36004 0.49908 1.00000
  Cs6 Cs 0.36004 0.87323 0.49908 1.00000
  Cs7 Cs 0.63996 0.12677 0.50092 1.00000
  Cs8 Cs 0.12677 0.63996 0.50092 1.00000
  Hg1 Hg 0.75162 0.75162 0.50254 1.00000
  Hg2 Hg 0.24838 0.24838 0.49746 1.00000
  Au1 Au 0.00000 0.00000 0.50000 1.00000
  Au2 Au 0.25645 0.74355 0.00000 1.00000
  Au3 Au 0.74355 0.25645 0.00000 1.00000
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