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Cs2K6Au3O

Alexandria ALEX

Alex-ID: agm004661908 · 空间群: C2/m (#12)

基础信息

化学式
Cs2K6Au3O
Alex-ID
agm004661908
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
571.90
ų
晶胞参数 a
7.4762
Å
晶胞参数 b
8.9037
Å
晶胞参数 c
9.6809
Å
α 角
117.38
°
β 角
88.22
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Cs2K6Au3O
Cs
2.00 · 16.7%
K
6.00 · 50.0%
Au
3.00 · 25.0%
O
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.0434
eV/atom
形成能
-0.4551
eV/atom
校正后总能量
-28.5770
eV
原始总能量
-27.8747
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
4.0814
总磁矩
-0.0010
μB

其他信息

原型 ID

AB2C3D6_213_spg12

分解产物

Cs3O K9O2 Cs2K3Au4

计算时间

2022-07-24 21:22:10.627209

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: agm004661908).

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 agm004661908
data_agm004661908
_cell_length_a     7.47624
_cell_length_b     8.90372
_cell_length_c     9.68093
_cell_angle_alpha  117.37800
_cell_angle_beta   88.22395
_cell_angle_gamma  90.00000
_cell_volume       571.89521
_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 0.15622 0.69052 0.38105 1.00000
  Cs2 Cs 0.84378 0.30948 0.61895 1.00000
  K1 K 0.70633 0.27788 0.12441 1.00000
  K2 K 0.29367 0.72212 0.87559 1.00000
  K3 K 0.69177 0.87008 0.74017 1.00000
  K4 K 0.30823 0.12992 0.25983 1.00000
  K5 K 0.29367 0.15346 0.87559 1.00000
  K6 K 0.70633 0.84654 0.12441 1.00000
  Au1 Au 0.00000 0.50000 0.00000 1.00000
  Au2 Au 0.50000 0.50000 0.50000 1.00000
  Au3 Au 0.50000 0.00000 0.50000 1.00000
  O1 O 0.50000 0.00000 0.00000 1.00000
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