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CsK3

Alexandria ALEX

Alex-ID: agm003296141 · 空间群: Pnma (#62)

基础信息

化学式
CsK3
Alex-ID
agm003296141
元素数
2
位点数
16
空间群
Pnma (#62)
晶系
orthorhombic
体积
1,310.51
ų
晶胞参数 a
9.7877
Å
晶胞参数 b
15.7596
Å
晶胞参数 c
8.4960
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
CsK3
Cs
4.00 · 25.0%
K
12.00 · 75.0%

能量与稳定性

凸包上方能量
0.0181
eV/atom
形成能
0.0159
eV/atom
校正后总能量
-16.3980
eV
原始总能量
-16.3980
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0028
eV
费米能级态密度
14.7177
总磁矩
0.0000
μB

其他信息

原型 ID

AB3_15_spg62

分解产物

CsK2 K

计算时间

2022-01-17 10:25:04.677564

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: agm003296141).

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 agm003296141
data_agm003296141
_cell_length_a     9.78768
_cell_length_b     15.75960
_cell_length_c     8.49599
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1310.50625
_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 0.38248 0.25000 0.93465 1.00000
  Cs2 Cs 0.88248 0.75000 0.56535 1.00000
  Cs3 Cs 0.11752 0.25000 0.43465 1.00000
  Cs4 Cs 0.61752 0.75000 0.06535 1.00000
  K1 K 0.13002 0.75000 0.08145 1.00000
  K2 K 0.62951 0.00749 0.73046 1.00000
  K3 K 0.62951 0.49251 0.73046 1.00000
  K4 K 0.12951 0.50749 0.76954 1.00000
  K5 K 0.12951 0.99251 0.76954 1.00000
  K6 K 0.63002 0.25000 0.41855 1.00000
  K7 K 0.36998 0.75000 0.58145 1.00000
  K8 K 0.87049 0.00749 0.23046 1.00000
  K9 K 0.87049 0.49251 0.23046 1.00000
  K10 K 0.37049 0.50749 0.26954 1.00000
  K11 K 0.37049 0.99251 0.26954 1.00000
  K12 K 0.86998 0.25000 0.91855 1.00000
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