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Li2MgCl6

Alexandria ALEX

Alex-ID: agm097403183 · 空间群: P1 (#1)

基础信息

化学式
Li2MgCl6
Alex-ID
agm097403183
元素数
3
位点数
9
空间群
P1 (#1)
晶系
triclinic
体积
258.59
ų
晶胞参数 a
3.9905
Å
晶胞参数 b
6.4423
Å
晶胞参数 c
10.5172
Å
α 角
73.45
°
β 角
93.61
°
γ 角
89.84
°

组成

元素组成(原子分数)
组成信息
化学式
Li2MgCl6
Li
2.00 · 22.2%
Mg
1.00 · 11.1%
Cl
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.0474
eV/atom
形成能
-1.7687
eV/atom
校正后总能量
-28.8632
eV
原始总能量
-28.8632
eV

电子结构

间接带隙
2.9908
eV
直接带隙
3.0039
eV
费米能级态密度
0.0000
总磁矩
0.0001
μB

其他信息

原型 ID

AB2C6_1251_spg12

分解产物

LiCl5 MgCl2 LiCl

计算时间

2025-04-08 13:31:43

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: agm097403183).

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 agm097403183
data_agm097403183
_cell_length_a     3.99051
_cell_length_b     6.44226
_cell_length_c     10.51722
_cell_angle_alpha  73.44539
_cell_angle_beta   93.61477
_cell_angle_gamma  89.83500
_cell_volume       258.59093
_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 0.97301 0.28628 0.08836 1.00000
  Li2 Li 0.41546 0.55297 0.73263 1.00000
  Mg1 Mg 0.50748 0.71852 0.28811 1.00000
  Cl1 Cl 0.17846 0.16492 0.74460 1.00000
  Cl2 Cl 0.63023 0.65544 0.51208 1.00000
  Cl3 Cl 0.99959 0.57273 0.21466 1.00000
  Cl4 Cl 0.93769 0.47910 0.86619 1.00000
  Cl5 Cl 0.48649 0.08996 0.16950 1.00000
  Cl6 Cl 0.37158 0.98009 0.63387 1.00000
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