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Li2MnI6

Alexandria ALEX

Alex-ID: agm005641045 · 空间群: C2/m (#12)

基础信息

化学式
Li2MnI6
Alex-ID
agm005641045
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
318.25
ų
晶胞参数 a
3.9333
Å
晶胞参数 b
10.0134
Å
晶胞参数 c
8.7675
Å
α 角
108.47
°
β 角
102.96
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Li2MnI6
Li
2.00 · 22.2%
Mn
1.00 · 11.1%
I
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.0779
eV/atom
形成能
-0.6073
eV/atom
校正后总能量
-27.7638
eV
原始总能量
-27.7638
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0177
eV
费米能级态密度
5.5948
总磁矩
3.4804
μB

其他信息

原型 ID

AB2C6_1810_spg12

分解产物

MnI2 I LiI

计算时间

2023-07-08 12:48:48.673231

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: agm005641045).

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 agm005641045
data_agm005641045
_cell_length_a     3.93332
_cell_length_b     10.01338
_cell_length_c     8.76750
_cell_angle_alpha  108.46514
_cell_angle_beta   102.96246
_cell_angle_gamma  90.00000
_cell_volume       318.24650
_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 0.82563 0.63919 0.65127 1.00000
  Li2 Li 0.17437 0.36081 0.34873 1.00000
  Mn1 Mn 0.50000 0.00000 0.00000 1.00000
  I1 I 0.33630 0.86845 0.67260 1.00000
  I2 I 0.98015 0.18296 0.96030 1.00000
  I3 I 0.65082 0.55532 0.30165 1.00000
  I4 I 0.01985 0.81704 0.03970 1.00000
  I5 I 0.66370 0.13155 0.32740 1.00000
  I6 I 0.34918 0.44468 0.69835 1.00000
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