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CsCeAgO3

Alexandria ALEX

Alex-ID: agm005031817 · 空间群: P2_1/m (#11)

基础信息

化学式
CsCeAgO3
Alex-ID
agm005031817
元素数
4
位点数
12
空间群
P2_1/m (#11)
晶系
monoclinic
体积
260.51
ų
晶胞参数 a
3.6174
Å
晶胞参数 b
7.4330
Å
晶胞参数 c
10.3790
Å
α 角
111.01
°
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
CsCeAgO3
Cs
2.00 · 16.7%
Ce
2.00 · 16.7%
Ag
2.00 · 16.7%
O
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.1322
eV/atom
形成能
-2.3344
eV/atom
校正后总能量
-77.0448
eV
原始总能量
-72.8310
eV

电子结构

间接带隙
0.0019
eV
直接带隙
0.0078
eV
费米能级态密度
1.6050
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD3_671_spg11

分解产物

CeO2 CsAgO

计算时间

2022-07-09 07:41:18.572499

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: agm005031817).

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 agm005031817
data_agm005031817
_cell_length_a     3.61736
_cell_length_b     7.43298
_cell_length_c     10.37903
_cell_angle_alpha  111.01302
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       260.51056
_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 0.25000 0.25477 0.24586 1.00000
  Cs2 Cs 0.75000 0.74523 0.75414 1.00000
  Ce1 Ce 0.25000 0.68881 0.13567 1.00000
  Ce2 Ce 0.75000 0.31119 0.86433 1.00000
  Ag1 Ag 0.25000 0.13878 0.56841 1.00000
  Ag2 Ag 0.75000 0.86122 0.43159 1.00000
  O1 O 0.75000 0.87394 0.15163 1.00000
  O2 O 0.25000 0.12606 0.84837 1.00000
  O3 O 0.25000 0.69431 0.35391 1.00000
  O4 O 0.75000 0.30569 0.64609 1.00000
  O5 O 0.75000 0.46862 0.09613 1.00000
  O6 O 0.25000 0.53138 0.90387 1.00000
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