导航

HEAS Data Platform · 材料科学计算数据库

CsK2Ce3O8

Alexandria ALEX

Alex-ID: agm004670592 · 空间群: R3m (#160)

Alexandria Database API

基础信息

化学式
CsK2Ce3O8
Alex-ID
agm004670592
元素数
4
位点数
14
空间群
R3m (#160)
晶系
trigonal
体积
295.09
ų
晶胞参数 a
7.2255
Å
晶胞参数 b
7.2255
Å
晶胞参数 c
7.7460
Å
α 角
62.20
°
β 角
62.20
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
CsK2Ce3O8
Cs
1.00 · 7.1%
K
2.00 · 14.3%
Ce
3.00 · 21.4%
O
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.1036
eV/atom
形成能
-2.9788
eV/atom
校正后总能量
-102.2311
eV
原始总能量
-96.6128
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
9.2952
总磁矩
1.1742
μB

其他信息

原型 ID

AB2C3D8_187_spg160

分解产物

Cs2O3 K2CeO3 CeO2 Cs2CeO3

计算时间

2022-06-22 19:11:13.426464

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: agm004670592).

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 agm004670592
data_agm004670592
_cell_length_a     7.22552
_cell_length_b     7.22552
_cell_length_c     7.74597
_cell_angle_alpha  62.19880
_cell_angle_beta   62.19880
_cell_angle_gamma  60.00000
_cell_volume       295.09401
_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 0.87059 0.87059 0.38822 1.00000
  K1 K 0.11762 0.11762 0.64714 1.00000
  K2 K 0.50015 0.50015 0.49954 1.00000
  Ce1 Ce 0.50015 0.00137 0.99832 1.00000
  Ce2 Ce 0.00137 0.50015 0.99832 1.00000
  Ce3 Ce 0.50015 0.50015 0.99832 1.00000
  O1 O 0.27657 0.27657 0.17029 1.00000
  O2 O 0.72221 0.72221 0.83338 1.00000
  O3 O 0.24700 0.24700 0.82924 1.00000
  O4 O 0.67676 0.24700 0.82924 1.00000
  O5 O 0.24700 0.67676 0.82924 1.00000
  O6 O 0.75114 0.33082 0.16691 1.00000
  O7 O 0.33082 0.75114 0.16691 1.00000
  O8 O 0.75114 0.75114 0.16691 1.00000
获取直接链接