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LiCr5Se8

Alexandria ALEX

Alex-ID: agm006115047 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式
LiCr5Se8
Alex-ID
agm006115047
元素数
3
位点数
14
空间群
Cm (#8)
晶系
monoclinic
体积
310.99
ų
晶胞参数 a
3.6619
Å
晶胞参数 b
9.1836
Å
晶胞参数 c
9.7603
Å
α 角
105.02
°
β 角
100.81
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
LiCr5Se8
Li
1.00 · 7.1%
Cr
5.00 · 35.7%
Se
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0178
eV/atom
形成能
-0.5991
eV/atom
校正后总能量
-86.3433
eV
原始总能量
-86.3433
eV

电子结构

间接带隙
0.2182
eV
直接带隙
0.4695
eV
费米能级态密度
0.4990
总磁矩
15.0042
μB

其他信息

原型 ID

AB5C8_181_spg8

分解产物

LiCrSe2 Cr2Se3

计算时间

2023-08-11 04:43:11.820088

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: agm006115047).

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 agm006115047
data_agm006115047
_cell_length_a     3.66190
_cell_length_b     9.18363
_cell_length_c     9.76034
_cell_angle_alpha  105.01845
_cell_angle_beta   100.81222
_cell_angle_gamma  90.00001
_cell_volume       310.98738
_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 0.38469 0.36109 0.76939 1.00000
  Cr1 Cr 0.30441 0.67825 0.60882 1.00000
  Cr2 Cr 0.71204 0.34628 0.42407 1.00000
  Cr3 Cr 0.34962 0.02814 0.69925 1.00000
  Cr4 Cr 0.66608 0.98653 0.33216 1.00000
  Cr5 Cr 0.01081 0.01035 0.02163 1.00000
  Se1 Se 0.24764 0.16751 0.49529 1.00000
  Se2 Se 0.76925 0.85142 0.53850 1.00000
  Se3 Se 0.18095 0.50163 0.36191 1.00000
  Se4 Se 0.83759 0.52245 0.67518 1.00000
  Se5 Se 0.09379 0.83906 0.18758 1.00000
  Se6 Se 0.92363 0.18321 0.84727 1.00000
  Se7 Se 0.43342 0.86097 0.86684 1.00000
  Se8 Se 0.58606 0.16309 0.17211 1.00000
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