K(CoBr3)3

Alexandria ALEX

Alex-ID: agm006002153 · 空间群: Cc (#9)

Alexandria Database API

基础信息

化学式

K(CoBr3)3

Alex-ID

agm006002153

元素数

位点数

空间群

Cc (#9)

晶系

monoclinic

体积

1,026.56

Å³

晶胞参数 a

10.1640

晶胞参数 b

11.0120

晶胞参数 c

11.5203

α 角

77.96

β 角

63.82

γ 角

62.52

组成

元素组成（原子分数）

组成信息

化学式

K(CoBr3)3

2.00 · 7.7%

6.00 · 23.1%

18.00 · 69.2%

能量与稳定性

凸包上方能量

0.0560

eV/atom

形成能

-0.4821

eV/atom

校正后总能量

-87.5921

原始总能量

-87.5921

电子结构

间接带隙

0.0037

直接带隙

0.0037

费米能级态密度

23.2760

总磁矩

22.0182

μB

其他信息

原型 ID

AB3C9_144_spg9

分解产物

CoBr2 K2CoBr4 CoBr3

计算时间

2023-08-12 00:01:29.830711

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: agm006002153).

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 agm006002153
data_agm006002153
_cell_length_a     10.16400
_cell_length_b     11.01201
_cell_length_c     11.52031
_cell_angle_alpha  77.96131
_cell_angle_beta   63.82374
_cell_angle_gamma  62.51631
_cell_volume       1026.56448
_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
  K1 K 0.14975 0.41533 0.93264 1.00000
  K2 K 0.50227 0.91533 0.43264 1.00000
  Co1 Co 0.81765 0.53337 0.67785 1.00000
  Co2 Co 0.97113 0.03337 0.17785 1.00000
  Co3 Co 0.00960 0.96769 0.82403 1.00000
  Co4 Co 0.19868 0.46769 0.32403 1.00000
  Co5 Co 0.64493 0.26077 0.72602 1.00000
  Co6 Co 0.36828 0.76077 0.22602 1.00000
  Br1 Br 0.30160 0.23305 0.32175 1.00000
  Br2 Br 0.14359 0.73305 0.82175 1.00000
  Br3 Br 0.50444 0.35414 0.92926 1.00000
  Br4 Br 0.21216 0.85414 0.42926 1.00000
  Br5 Br 0.17732 0.07662 0.71493 1.00000
  Br6 Br 0.03113 0.57662 0.21493 1.00000
  Br7 Br 0.60894 0.78293 0.14215 1.00000
  Br8 Br 0.46598 0.28293 0.64215 1.00000
  Br9 Br 0.82724 0.96233 0.37484 1.00000
  Br10 Br 0.83559 0.46232 0.87484 1.00000
  Br11 Br 0.60003 0.73627 0.68384 1.00000
  Br12 Br 0.97986 0.23627 0.18384 1.00000
  Br13 Br 0.43164 0.52064 0.23493 1.00000
  Br14 Br 0.81280 0.02064 0.73493 1.00000
  Br15 Br 0.82878 0.35736 0.57681 1.00000
  Br16 Br 0.23706 0.85736 0.07681 1.00000
  Br17 Br 0.83905 0.05700 0.03880 1.00000
  Br18 Br 0.06515 0.55700 0.53880 1.00000

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