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CsKSeO4

Alexandria ALEX

Alex-ID: agm018640004 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式
CsKSeO4
Alex-ID
agm018640004
元素数
4
位点数
14
空间群
P2_1/m (#11)
晶系
monoclinic
体积
361.83
ų
晶胞参数 a
6.3969
Å
晶胞参数 b
6.4350
Å
晶胞参数 c
8.8256
Å
α 角
90.00
°
β 角
95.15
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
CsKSeO4
Cs
2.00 · 14.3%
K
2.00 · 14.3%
Se
2.00 · 14.3%
O
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0131
eV/atom
形成能
-1.8010
eV/atom
校正后总能量
-75.7782
eV
原始总能量
-70.1599
eV

电子结构

间接带隙
3.7259
eV
直接带隙
3.7459
eV
费米能级态密度
0.0000
总磁矩
0.3100
μB

其他信息

原型 ID

ABCD4_512_spg11

分解产物

K2SeO4 Cs2SeO4

计算时间

2025-01-06 15:17:45

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: agm018640004).

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 agm018640004
data_agm018640004
_cell_length_a     6.39693
_cell_length_b     6.43495
_cell_length_c     8.82561
_cell_angle_alpha  90.00000
_cell_angle_beta   95.14962
_cell_angle_gamma  90.00000
_cell_volume       361.83064
_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 0.72078 0.25000 0.99928 1.00000
  Cs2 Cs 0.27922 0.75000 0.00072 1.00000
  K1 K 0.70999 0.25000 0.49465 1.00000
  K2 K 0.29001 0.75000 0.50535 1.00000
  Se1 Se 0.25146 0.25000 0.24440 1.00000
  Se2 Se 0.74854 0.75000 0.75560 1.00000
  O1 O 0.60788 0.53845 0.69939 1.00000
  O2 O 0.39212 0.03845 0.30061 1.00000
  O3 O 0.39212 0.46155 0.30061 1.00000
  O4 O 0.60788 0.96155 0.69939 1.00000
  O5 O 0.01902 0.25000 0.31741 1.00000
  O6 O 0.98098 0.75000 0.68259 1.00000
  O7 O 0.21449 0.25000 0.05316 1.00000
  O8 O 0.78551 0.75000 0.94684 1.00000
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