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Cs8Au6O

Alexandria ALEX

Alex-ID: agm005995579 · 空间群: R-3 (#148)

基础信息

化学式
Cs8Au6O
Alex-ID
agm005995579
元素数
3
位点数
15
空间群
R-3 (#148)
晶系
trigonal
体积
687.67
ų
晶胞参数 a
9.1567
Å
晶胞参数 b
9.1567
Å
晶胞参数 c
9.1567
Å
α 角
73.42
°
β 角
73.42
°
γ 角
73.42
°

组成

元素组成(原子分数)
组成信息
化学式
Cs8Au6O
Cs
8.00 · 53.3%
Au
6.00 · 40.0%
O
1.00 · 6.7%

能量与稳定性

凸包上方能量
0.0248
eV/atom
形成能
-0.5020
eV/atom
校正后总能量
-39.0038
eV
原始总能量
-38.3015
eV

电子结构

间接带隙
1.2134
eV
直接带隙
1.2261
eV
费米能级态密度
-0.0171
总磁矩
0.1476
μB

其他信息

原型 ID

AB6C8_96_spg148

分解产物

Cs6Au4O CsAu

计算时间

2023-08-31 10:51:27.396263

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: agm005995579).

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 agm005995579
data_agm005995579
_cell_length_a     9.15669
_cell_length_b     9.15669
_cell_length_c     9.15669
_cell_angle_alpha  73.42453
_cell_angle_beta   73.42453
_cell_angle_gamma  73.42452
_cell_volume       687.66856
_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 0.14205 0.69852 0.90691 1.00000
  Cs2 Cs 0.09309 0.85795 0.30148 1.00000
  Cs3 Cs 0.30148 0.09309 0.85795 1.00000
  Cs4 Cs 0.64158 0.64158 0.64158 1.00000
  Cs5 Cs 0.35842 0.35842 0.35842 1.00000
  Cs6 Cs 0.69852 0.90691 0.14205 1.00000
  Cs7 Cs 0.90691 0.14205 0.69852 1.00000
  Cs8 Cs 0.85795 0.30148 0.09309 1.00000
  Au1 Au 0.04261 0.49017 0.65900 1.00000
  Au2 Au 0.34100 0.95739 0.50983 1.00000
  Au3 Au 0.50983 0.34100 0.95739 1.00000
  Au4 Au 0.49017 0.65900 0.04261 1.00000
  Au5 Au 0.65900 0.04261 0.49017 1.00000
  Au6 Au 0.95739 0.50983 0.34100 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
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