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Cs8Au3Cl3O

Alexandria ALEX

Alex-ID: agm004683032 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Cs8Au3Cl3O
Alex-ID
agm004683032
元素数
4
位点数
15
空间群
R-3m (#166)
晶系
trigonal
体积
731.82
ų
晶胞参数 a
9.9860
Å
晶胞参数 b
9.9874
Å
晶胞参数 c
10.2486
Å
α 角
119.16
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
Cs8Au3Cl3O
Cs
8.00 · 53.3%
Au
3.00 · 20.0%
Cl
3.00 · 20.0%
O
1.00 · 6.7%

能量与稳定性

凸包上方能量
0.0171
eV/atom
形成能
-1.2791
eV/atom
校正后总能量
-44.5895
eV
原始总能量
-43.8872
eV

电子结构

间接带隙
1.6033
eV
直接带隙
1.6177
eV
费米能级态密度
-0.0002
总磁矩
0.1466
μB

其他信息

原型 ID

AB3C3D8_42_spg12

分解产物

Cs6Au4O Cs3AuO CsCl

计算时间

2023-02-12 16:48:42.508976

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: agm004683032).

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 agm004683032
data_agm004683032
_cell_length_a     9.98602
_cell_length_b     9.98740
_cell_length_c     10.24864
_cell_angle_alpha  119.16321
_cell_angle_beta   89.99944
_cell_angle_gamma  119.99586
_cell_volume       731.81820
_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 0.25495 0.50990 0.26499 1.00000
  Cs2 Cs 0.74505 0.49010 0.73501 1.00000
  Cs3 Cs 0.79250 0.58500 0.29934 1.00000
  Cs4 Cs 0.20750 0.41500 0.70066 1.00000
  Cs5 Cs 0.79253 0.00698 0.29950 1.00000
  Cs6 Cs 0.20747 0.99302 0.70050 1.00000
  Cs7 Cs 0.21444 0.00698 0.29950 1.00000
  Cs8 Cs 0.78556 0.99302 0.70050 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.00000 0.50000 0.00000 1.00000
  Au3 Au 0.50000 0.50000 0.00000 1.00000
  Cl1 Cl 0.50000 0.00000 0.50000 1.00000
  Cl2 Cl 0.50000 0.50000 0.50000 1.00000
  Cl3 Cl 0.00000 0.50000 0.50000 1.00000
  O1 O 0.00000 0.00000 0.50000 1.00000
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