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Cs3K7

Alexandria ALEX

Alex-ID: agm005535802 · 空间群: C2/m (#12)

基础信息

化学式
Cs3K7
Alex-ID
agm005535802
元素数
2
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
839.71
ų
晶胞参数 a
6.9200
Å
晶胞参数 b
9.8900
Å
晶胞参数 c
13.0168
Å
α 角
101.66
°
β 角
105.41
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Cs3K7
Cs
3.00 · 30.0%
K
7.00 · 70.0%

能量与稳定性

凸包上方能量
0.0192
eV/atom
形成能
0.0166
eV/atom
校正后总能量
-10.1189
eV
原始总能量
-10.1189
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0159
eV
费米能级态密度
9.7018
总磁矩
0.0000
μB

其他信息

原型 ID

A3B7_0_spg12

分解产物

CsK2 K

计算时间

2023-05-28 15:36:28.535990

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: agm005535802).

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 agm005535802
data_agm005535802
_cell_length_a     6.92000
_cell_length_b     9.89000
_cell_length_c     13.01684
_cell_angle_alpha  101.66301
_cell_angle_beta   105.41499
_cell_angle_gamma  90.00003
_cell_volume       839.71423
_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 0.00000 0.00000 0.00000 1.00000
  Cs2 Cs 0.80150 0.39150 0.60300 1.00000
  Cs3 Cs 0.19850 0.60850 0.39700 1.00000
  K1 K 0.00000 0.50000 0.00000 1.00000
  K2 K 0.80146 0.90415 0.60291 1.00000
  K3 K 0.19854 0.09585 0.39709 1.00000
  K4 K 0.59472 0.30519 0.18945 1.00000
  K5 K 0.40528 0.69481 0.81055 1.00000
  K6 K 0.60194 0.80897 0.20387 1.00000
  K7 K 0.39806 0.19103 0.79613 1.00000
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