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Li(CrS2)2

Alexandria ALEX

Alex-ID: agm005240205 · 空间群: Imma (#74)

基础信息

化学式
Li(CrS2)2
Alex-ID
agm005240205
元素数
3
位点数
14
空间群
Imma (#74)
晶系
orthorhombic
体积
239.00
ų
晶胞参数 a
6.9632
Å
晶胞参数 b
6.9632
Å
晶胞参数 c
6.9632
Å
α 角
120.26
°
β 角
119.58
°
γ 角
90.14
°

组成

元素组成(原子分数)
组成信息
化学式
Li(CrS2)2
Li
2.00 · 14.3%
Cr
4.00 · 28.6%
S
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0794
eV/atom
形成能
-1.1596
eV/atom
校正后总能量
-91.5757
eV
原始总能量
-86.2680
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0052
eV
费米能级态密度
8.6415
总磁矩
9.9907
μB

其他信息

原型 ID

AB2C4_54_spg74

分解产物

LiCrS2 CrS2

计算时间

2023-05-06 16:44:17.378627

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: agm005240205).

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 agm005240205
data_agm005240205
_cell_length_a     6.96319
_cell_length_b     6.96319
_cell_length_c     6.96319
_cell_angle_alpha  120.26029
_cell_angle_beta   119.58207
_cell_angle_gamma  90.13757
_cell_volume       239.00429
_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 0.50000 0.00000 0.50000 1.00000
  Li2 Li 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.00000 0.50000 0.00000 1.00000
  Cr2 Cr 0.50000 0.50000 0.00000 1.00000
  Cr3 Cr 0.00000 0.00000 0.50000 1.00000
  Cr4 Cr 0.00000 0.50000 0.50000 1.00000
  S1 S 0.22626 0.74179 0.48447 1.00000
  S2 S 0.75632 0.27144 0.01512 1.00000
  S3 S 0.75731 0.74179 0.01553 1.00000
  S4 S 0.24368 0.25880 0.51512 1.00000
  S5 S 0.24269 0.25821 0.98447 1.00000
  S6 S 0.24368 0.72856 0.98488 1.00000
  S7 S 0.75632 0.74120 0.48488 1.00000
  S8 S 0.77374 0.25821 0.51553 1.00000
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