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CsLiGeHBr

Alexandria ALEX

Alex-ID: agm002079110 · 空间群: P1 (#1)

基础信息

化学式
CsLiGeHBr
Alex-ID
agm002079110
元素数
5
位点数
5
空间群
P1 (#1)
晶系
triclinic
体积
158.25
ų
晶胞参数 a
5.1138
Å
晶胞参数 b
5.1589
Å
晶胞参数 c
7.1991
Å
α 角
75.30
°
β 角
75.62
°
γ 角
60.56
°

组成

元素组成(原子分数)
组成信息
化学式
CsLiGeHBr
Cs
1.00 · 20.0%
Li
1.00 · 20.0%
Ge
1.00 · 20.0%
H
1.00 · 20.0%
Br
1.00 · 20.0%

能量与稳定性

凸包上方能量
0.4414
eV/atom
形成能
-0.4641
eV/atom
校正后总能量
-14.6205
eV
原始总能量
-14.6205
eV

电子结构

间接带隙
0.4812
eV
直接带隙
0.5836
eV
费米能级态密度
-0.0165
总磁矩
-0.0001
μB

其他信息

原型 ID

ABCDE_1005_spg1

分解产物

LiH CsBr Ge

计算时间

2021-11-09 07:40:30.483860

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: agm002079110).

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 agm002079110
data_agm002079110
_cell_length_a     5.11380
_cell_length_b     5.15893
_cell_length_c     7.19906
_cell_angle_alpha  75.29614
_cell_angle_beta   75.61710
_cell_angle_gamma  60.56029
_cell_volume       158.24995
_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 0.05711 0.49608 0.51725 1.00000
  Li1 Li 0.29729 0.82910 0.92787 1.00000
  Ge1 Ge 0.71931 0.03728 0.85827 1.00000
  H1 H 0.53921 0.40232 0.86282 1.00000
  Br1 Br 0.45911 0.90569 0.21126 1.00000
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