CsNaCoO2

Alexandria ALEX

Alex-ID: agm024652434 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

CsNaCoO2

Alex-ID

agm024652434

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

189.76

Å³

晶胞参数 a

3.5226

晶胞参数 b

6.3958

晶胞参数 c

9.2801

α 角

70.49

β 角

80.71

γ 角

75.06

组成

元素组成（原子分数）

组成信息

化学式

CsNaCoO2

2.00 · 20.0%

4.00 · 40.0%

能量与稳定性

凸包上方能量

0.0565

eV/atom

形成能

-1.3987

eV/atom

校正后总能量

-52.4187

原始总能量

-45.8615

电子结构

间接带隙

1.5376

直接带隙

1.6242

费米能级态密度

0.0000

总磁矩

6.0203

μB

其他信息

原型 ID

ABCD2_2110_spg12

分解产物

Na3CoO3 Cs3CoO3 Co

计算时间

2024-10-31 13:16:34.175192

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: agm024652434).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm024652434
data_agm024652434
_cell_length_a     3.52263
_cell_length_b     6.39582
_cell_length_c     9.28008
_cell_angle_alpha  70.48972
_cell_angle_beta   80.71088
_cell_angle_gamma  75.06273
_cell_volume       189.76393
_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 0.69542 0.29124 0.36984 1.00000
  Cs2 Cs 0.30458 0.70876 0.63016 1.00000
  Na1 Na 0.33780 0.28497 0.02711 1.00000
  Na2 Na 0.66220 0.71503 0.97289 1.00000
  Co1 Co 0.95484 0.83132 0.21614 1.00000
  Co2 Co 0.04516 0.16868 0.78386 1.00000
  O1 O 0.58521 0.05114 0.74869 1.00000
  O2 O 0.41479 0.94886 0.25131 1.00000
  O3 O 0.84737 0.40879 0.85667 1.00000
  O4 O 0.15263 0.59121 0.14333 1.00000

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