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LiCaBr4

Alexandria ALEX

Alex-ID: agm005444949 · 空间群: F-43m (#216)

基础信息

化学式
LiCaBr4
Alex-ID
agm005444949
元素数
3
位点数
6
空间群
F-43m (#216)
晶系
cubic
体积
194.08
ų
晶胞参数 a
6.4988
Å
晶胞参数 b
6.4988
Å
晶胞参数 c
6.4988
Å
α 角
60.00
°
β 角
60.00
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
LiCaBr4
Li
1.00 · 16.7%
Ca
1.00 · 16.7%
Br
4.00 · 66.7%

能量与稳定性

凸包上方能量
1.1593
eV/atom
形成能
-0.3787
eV/atom
校正后总能量
-12.8793
eV
原始总能量
-12.8793
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
5.0554
总磁矩
1.0610
μB

其他信息

原型 ID

ABC4_12_spg216

分解产物

CaBr2 Br LiBr

计算时间

2023-03-21 10:05:17.248506

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: agm005444949).

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 agm005444949
data_agm005444949
_cell_length_a     6.49883
_cell_length_b     6.49883
_cell_length_c     6.49883
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       194.08428
_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
  Ca1 Ca 0.75000 0.75000 0.75000 1.00000
  Br1 Br 0.87471 0.37510 0.37510 1.00000
  Br2 Br 0.37510 0.37510 0.87471 1.00000
  Br3 Br 0.37510 0.87471 0.37510 1.00000
  Br4 Br 0.37510 0.37510 0.37510 1.00000
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