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CsCoO2

Alexandria ALEX

Alex-ID: agm005238906 · 空间群: Cmce (#64)

Alexandria Database API

基础信息

化学式
CsCoO2
Alex-ID
agm005238906
元素数
3
位点数
16
空间群
Cmce (#64)
晶系
orthorhombic
体积
324.16
ų
晶胞参数 a
6.9952
Å
晶胞参数 b
6.9952
Å
晶胞参数 c
8.3248
Å
α 角
90.00
°
β 角
90.00
°
γ 角
127.27
°

组成

元素组成（原子分数）
组成信息
化学式
CsCoO2
Cs
4.00 · 25.0%
Co
4.00 · 25.0%
O
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0356
eV/atom
形成能
-1.4937
eV/atom
校正后总能量
-95.4860
eV
原始总能量
-82.3717
eV

电子结构

间接带隙
0.5289
eV
直接带隙
0.6789
eV
费米能级态密度
-0.2486
总磁矩
16.0106
μB

其他信息

原型 ID

ABC2_55_spg64

分解产物

CsCoO2

计算时间

2023-05-07 08:32:40.987214

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: agm005238906).

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 agm005238906
data_agm005238906
_cell_length_a     6.99525
_cell_length_b     6.99525
_cell_length_c     8.32481
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  127.27431
_cell_volume       324.15620
_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 0.83629 0.16371 0.56970 1.00000
  Cs2 Cs 0.16371 0.83629 0.43030 1.00000
  Cs3 Cs 0.66371 0.33629 0.06970 1.00000
  Cs4 Cs 0.33629 0.66371 0.93030 1.00000
  Co1 Co 0.54836 0.45164 0.64673 1.00000
  Co2 Co 0.45164 0.54836 0.35327 1.00000
  Co3 Co 0.95164 0.04836 0.14673 1.00000
  Co4 Co 0.04836 0.95164 0.85327 1.00000
  O1 O 0.90371 0.09629 0.92715 1.00000
  O2 O 0.09629 0.90371 0.07285 1.00000
  O3 O 0.59629 0.40371 0.42715 1.00000
  O4 O 0.40371 0.59629 0.57285 1.00000
  O5 O 0.33823 0.16177 0.75000 1.00000
  O6 O 0.16177 0.33823 0.25000 1.00000
  O7 O 0.66177 0.83823 0.25000 1.00000
  O8 O 0.83823 0.66177 0.75000 1.00000
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