Li3CoCl6

Alexandria ALEX

Alex-ID: agm003572811 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Li3CoCl6

Alex-ID

agm003572811

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

383.35

Å³

晶胞参数 a

6.1087

晶胞参数 b

6.6275

晶胞参数 c

9.4690

α 角

90.00

β 角

90.23

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Li3CoCl6

6.00 · 30.0%

2.00 · 10.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0898

eV/atom

形成能

-1.5946

eV/atom

校正后总能量

-72.6688

原始总能量

-72.6688

电子结构

间接带隙

0.9481

直接带隙

0.9682

费米能级态密度

-0.0825

总磁矩

-0.2230

μB

其他信息

原型 ID

AB3C6_18_spg14

分解产物

CoCl3 LiCl

计算时间

2022-03-29 17:42:23.095844

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: agm003572811).

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 agm003572811
data_agm003572811
_cell_length_a     6.10873
_cell_length_b     6.62750
_cell_length_c     9.46896
_cell_angle_alpha  90.00000
_cell_angle_beta   90.22647
_cell_angle_gamma  90.00000
_cell_volume       383.35339
_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
  Li1 Li 0.50028 0.91151 0.81445 1.00000
  Li2 Li 0.50000 0.50000 0.00000 1.00000
  Li3 Li 0.49972 0.08849 0.18555 1.00000
  Li4 Li 0.00028 0.58849 0.31445 1.00000
  Li5 Li 0.00000 0.00000 0.50000 1.00000
  Li6 Li 0.99972 0.41151 0.68555 1.00000
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  Co2 Co 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.69475 0.18090 0.95188 1.00000
  Cl2 Cl 0.67140 0.21989 0.58570 1.00000
  Cl3 Cl 0.63256 0.42924 0.28004 1.00000
  Cl4 Cl 0.36744 0.57076 0.71996 1.00000
  Cl5 Cl 0.32860 0.78011 0.41430 1.00000
  Cl6 Cl 0.30525 0.81910 0.04812 1.00000
  Cl7 Cl 0.19475 0.31910 0.45188 1.00000
  Cl8 Cl 0.17140 0.28011 0.08570 1.00000
  Cl9 Cl 0.13256 0.07076 0.78004 1.00000
  Cl10 Cl 0.86744 0.92924 0.21996 1.00000
  Cl11 Cl 0.82860 0.71989 0.91430 1.00000
  Cl12 Cl 0.80525 0.68090 0.54812 1.00000

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