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Cs2LiGeI5

Alexandria ALEX

Alex-ID: agm005149552 · 空间群: Cmc2_1 (#36)

基础信息

化学式
Cs2LiGeI5
Alex-ID
agm005149552
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
821.60
ų
晶胞参数 a
4.7043
Å
晶胞参数 b
11.4887
Å
晶胞参数 c
15.5307
Å
α 角
90.00
°
β 角
90.00
°
γ 角
101.81
°

组成

元素组成(原子分数)
组成信息
化学式
Cs2LiGeI5
Cs
4.00 · 22.2%
Li
2.00 · 11.1%
Ge
2.00 · 11.1%
I
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0238
eV/atom
形成能
-1.0577
eV/atom
校正后总能量
-51.0277
eV
原始总能量
-51.0277
eV

电子结构

间接带隙
2.1908
eV
直接带隙
2.2297
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_224_spg36

分解产物

Cs2LiI3 CsGeI3 LiI

计算时间

2023-01-09 13:02:29.312195

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: agm005149552).

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 agm005149552
data_agm005149552
_cell_length_a     4.70430
_cell_length_b     11.48871
_cell_length_c     15.53073
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.81404
_cell_volume       821.59890
_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
  Cs1 Cs 0.87328 0.74656 0.79839 1.00000
  Cs2 Cs 0.10462 0.20924 0.67974 1.00000
  Cs3 Cs 0.12672 0.25344 0.29839 1.00000
  Cs4 Cs 0.89538 0.79076 0.17974 1.00000
  Li1 Li 0.57481 0.14962 0.94951 1.00000
  Li2 Li 0.42519 0.85038 0.44951 1.00000
  Ge1 Ge 0.78723 0.57447 0.51757 1.00000
  Ge2 Ge 0.21277 0.42553 0.01757 1.00000
  I1 I 0.34099 0.68198 0.99418 1.00000
  I2 I 0.69550 0.39100 0.88653 1.00000
  I3 I 0.50602 0.01204 0.80570 1.00000
  I4 I 0.27754 0.55508 0.64591 1.00000
  I5 I 0.92727 0.85453 0.54646 1.00000
  I6 I 0.65901 0.31802 0.49418 1.00000
  I7 I 0.30450 0.60900 0.38653 1.00000
  I8 I 0.49398 0.98796 0.30570 1.00000
  I9 I 0.72246 0.44492 0.14591 1.00000
  I10 I 0.07273 0.14547 0.04646 1.00000
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