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CsNaCoCl6

Alexandria ALEX

Alex-ID: agm005099892 · 空间群: P312 (#149)

Alexandria Database API

基础信息

化学式
CsNaCoCl6
Alex-ID
agm005099892
元素数
4
位点数
9
空间群
P312 (#149)
晶系
trigonal
体积
297.43
ų
晶胞参数 a
6.8229
Å
晶胞参数 b
6.8228
Å
晶胞参数 c
7.3881
Å
α 角
90.04
°
β 角
89.96
°
γ 角
59.86
°

组成

元素组成（原子分数）
组成信息
化学式
CsNaCoCl6
Cs
1.00 · 11.1%
Na
1.00 · 11.1%
Co
1.00 · 11.1%
Cl
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.0738
eV/atom
形成能
-1.4469
eV/atom
校正后总能量
-29.8442
eV
原始总能量
-29.8442
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0006
eV
费米能级态密度
13.6684
总磁矩
1.1648
μB

其他信息

原型 ID

ABCD6_14_spg149

分解产物

CoCl3 CsCl3 Cs3Co2Cl9 NaCl

计算时间

2022-12-16 21:18:33.733744

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: agm005099892).

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 agm005099892
data_agm005099892
_cell_length_a     6.82288
_cell_length_b     6.82281
_cell_length_c     7.38809
_cell_angle_alpha  90.03837
_cell_angle_beta   89.96343
_cell_angle_gamma  59.86178
_cell_volume       297.43190
_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 0.99998 0.00001 0.99999 1.00000
  Na1 Na 0.66616 0.66618 0.49998 1.00000
  Co1 Co 0.33337 0.33341 0.49999 1.00000
  Cl1 Cl 0.06011 0.34362 0.32194 1.00000
  Cl2 Cl 0.34359 0.06012 0.67804 1.00000
  Cl3 Cl 0.59594 0.34437 0.67814 1.00000
  Cl4 Cl 0.05854 0.59776 0.67704 1.00000
  Cl5 Cl 0.34433 0.59600 0.32185 1.00000
  Cl6 Cl 0.59774 0.05858 0.32294 1.00000
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