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Li5Br4

Alexandria ALEX

Alex-ID: agm005504121 · 空间群: I4/mmm (#139)

基础信息

化学式
Li5Br4
Alex-ID
agm005504121
元素数
2
位点数
9
空间群
I4/mmm (#139)
晶系
tetragonal
体积
243.54
ų
晶胞参数 a
8.1972
Å
晶胞参数 b
8.1972
Å
晶胞参数 c
8.1972
Å
α 角
93.14
°
β 角
93.14
°
γ 角
152.95
°

组成

元素组成(原子分数)
组成信息
化学式
Li5Br4
Li
5.00 · 55.6%
Br
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.2049
eV/atom
形成能
-1.1716
eV/atom
校正后总能量
-26.8051
eV
原始总能量
-26.8051
eV

电子结构

间接带隙
0.5018
eV
直接带隙
0.8469
eV
费米能级态密度
-0.0661
总磁矩
1.0002
μB

其他信息

原型 ID

A4B5_8_spg87

分解产物

LiBr Li

计算时间

2023-03-19 13:28:29.978242

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: agm005504121).

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 agm005504121
data_agm005504121
_cell_length_a     8.19718
_cell_length_b     8.19718
_cell_length_c     8.19718
_cell_angle_alpha  93.13545
_cell_angle_beta   93.13545
_cell_angle_gamma  152.94959
_cell_volume       243.54221
_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 0.00000 0.00000 0.00000 1.00000
  Li2 Li 0.36745 0.63255 0.00000 1.00000
  Li3 Li 0.63255 0.36745 0.00000 1.00000
  Li4 Li 0.63255 0.63255 0.26510 1.00000
  Li5 Li 0.36745 0.36745 0.73490 1.00000
  Br1 Br 0.23654 0.00000 0.23654 1.00000
  Br2 Br 0.76346 0.00000 0.76346 1.00000
  Br3 Br 0.00000 0.76346 0.76346 1.00000
  Br4 Br 0.00000 0.23654 0.23654 1.00000
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