Cs11(CoO4)4

Alexandria ALEX

Alex-ID: agm008002573 · 空间群: I-42m (#121)

Alexandria Database API

基础信息

化学式

Cs11(CoO4)4

Alex-ID

agm008002573

元素数

位点数

空间群

I-42m (#121)

晶系

tetragonal

体积

725.47

Å³

晶胞参数 a

11.7554

晶胞参数 b

11.7554

晶胞参数 c

11.7554

α 角

137.78

β 角

137.78

γ 角

61.25

组成

元素组成（原子分数）

组成信息

化学式

Cs11(CoO4)4

11.00 · 35.5%

4.00 · 12.9%

16.00 · 51.6%

能量与稳定性

凸包上方能量

0.0116

eV/atom

形成能

-1.4709

eV/atom

校正后总能量

-162.8445

原始总能量

-144.1118

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

21.3633

总磁矩

14.9997

μB

其他信息

原型 ID

A4B11C16_0_spg121

分解产物

Cs3CoO4 Cs2CoO3 Cs2O3

计算时间

2024-12-05 18:48:04

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: agm008002573).

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 agm008002573
data_agm008002573
_cell_length_a     11.75540
_cell_length_b     11.75540
_cell_length_c     11.75540
_cell_angle_alpha  137.77550
_cell_angle_beta   137.77550
_cell_angle_gamma  61.24700
_cell_volume       725.46799
_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 0.27483 0.93768 0.00000 1.00000
  Cs2 Cs 0.75000 0.25000 0.50000 1.00000
  Cs3 Cs 0.00000 0.50000 0.50000 1.00000
  Cs4 Cs 0.71299 0.71299 0.00000 1.00000
  Cs5 Cs 0.50000 0.50000 0.00000 1.00000
  Cs6 Cs 0.28701 0.28701 0.00000 1.00000
  Cs7 Cs 0.06232 0.06232 0.33714 1.00000
  Cs8 Cs 0.93768 0.27483 0.00000 1.00000
  Cs9 Cs 0.72517 0.72517 0.66286 1.00000
  Cs10 Cs 0.25000 0.75000 0.50000 1.00000
  Cs11 Cs 0.50000 0.00000 0.50000 1.00000
  Co1 Co 0.14518 0.61975 0.00000 1.00000
  Co2 Co 0.61975 0.14518 0.00000 1.00000
  Co3 Co 0.85482 0.85482 0.47458 1.00000
  Co4 Co 0.38025 0.38025 0.52542 1.00000
  O1 O 0.16171 0.75844 0.00000 1.00000
  O2 O 0.63080 0.99247 0.00000 1.00000
  O3 O 0.34003 0.66399 0.24621 1.00000
  O4 O 0.65997 0.90617 0.32396 1.00000
  O5 O 0.24156 0.24156 0.40327 1.00000
  O6 O 0.99247 0.63080 0.00000 1.00000
  O7 O 0.36920 0.36920 0.36167 1.00000
  O8 O 0.33601 0.58221 0.67604 1.00000
  O9 O 0.09383 0.41779 0.75379 1.00000
  O10 O 0.66399 0.34003 0.24621 1.00000
  O11 O 0.90617 0.65997 0.32396 1.00000
  O12 O 0.00753 0.00753 0.63833 1.00000
  O13 O 0.75844 0.16171 0.00000 1.00000
  O14 O 0.83829 0.83829 0.59673 1.00000
  O15 O 0.58221 0.33601 0.67604 1.00000
  O16 O 0.41779 0.09383 0.75379 1.00000

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