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CsK17

Alexandria ALEX

Alex-ID: agm068213614 · 空间群: C2/m (#12)

基础信息

化学式
CsK17
Alex-ID
agm068213614
元素数
2
位点数
18
空间群
C2/m (#12)
晶系
monoclinic
体积
1,330.81
ų
晶胞参数 a
8.2339
Å
晶胞参数 b
8.2339
Å
晶胞参数 c
23.2035
Å
α 角
87.40
°
β 角
92.60
°
γ 角
58.18
°

组成

元素组成(原子分数)
组成信息
化学式
CsK17
Cs
1.00 · 5.6%
K
17.00 · 94.4%

能量与稳定性

凸包上方能量
0.0081
eV/atom
形成能
0.0076
eV/atom
校正后总能量
-19.4573
eV
原始总能量
-19.4573
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0076
eV
费米能级态密度
12.7532
总磁矩
0.0000
μB

其他信息

原型 ID

AB17_3_spg12

分解产物

CsK2 K

计算时间

2024-12-21 18:59:23

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: agm068213614).

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 agm068213614
data_agm068213614
_cell_length_a     8.23391
_cell_length_b     8.23391
_cell_length_c     23.20346
_cell_angle_alpha  87.40299
_cell_angle_beta   92.59701
_cell_angle_gamma  58.17509
_cell_volume       1330.81270
_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 0.50000 1.00000
  K1 K 0.08556 0.91444 0.83303 1.00000
  K2 K 0.91444 0.08556 0.16697 1.00000
  K3 K 0.32764 0.67236 0.32988 1.00000
  K4 K 0.67236 0.32764 0.67012 1.00000
  K5 K 0.64484 0.01216 0.32882 1.00000
  K6 K 0.01216 0.64484 0.67118 1.00000
  K7 K 0.98784 0.35516 0.32882 1.00000
  K8 K 0.35516 0.98784 0.67118 1.00000
  K9 K 0.57981 0.75323 0.16397 1.00000
  K10 K 0.24677 0.42019 0.16397 1.00000
  K11 K 0.75323 0.57981 0.83603 1.00000
  K12 K 0.42019 0.24677 0.83603 1.00000
  K13 K 0.50000 0.50000 0.00000 1.00000
  K14 K 0.83426 0.83426 0.00000 1.00000
  K15 K 0.16574 0.16574 0.00000 1.00000
  K16 K 0.33232 0.33232 0.50000 1.00000
  K17 K 0.66768 0.66768 0.50000 1.00000
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