Li2MgBr4

Alexandria ALEX

Alex-ID: agm005281008 · 空间群: P4_322 (#95)

Alexandria Database API

基础信息

化学式

Li2MgBr4

Alex-ID

agm005281008

元素数

位点数

空间群

P4_322 (#95)

晶系

tetragonal

体积

681.84

Å³

晶胞参数 a

7.8258

晶胞参数 b

7.8258

晶胞参数 c

11.1333

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Li2MgBr4

8.00 · 28.6%

4.00 · 14.3%

16.00 · 57.1%

能量与稳定性

凸包上方能量

0.0329

eV/atom

形成能

-1.4887

eV/atom

校正后总能量

-90.1380

原始总能量

-90.1380

电子结构

间接带隙

4.3917

直接带隙

4.3917

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C4_462_spg91

分解产物

MgBr2 LiBr

计算时间

2023-05-11 08:04:01.390452

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: agm005281008).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005281008
data_agm005281008
_cell_length_a     7.82582
_cell_length_b     7.82582
_cell_length_c     11.13326
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       681.83959
_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 0.24878 0.00000 1.00000
  Li2 Li 0.75122 0.00000 0.75000 1.00000
  Li3 Li 0.00000 0.75122 0.50000 1.00000
  Li4 Li 0.00000 0.25052 0.50000 1.00000
  Li5 Li 0.24878 0.00000 0.25000 1.00000
  Li6 Li 0.25052 0.00000 0.75000 1.00000
  Li7 Li 0.74948 0.00000 0.25000 1.00000
  Li8 Li 0.00000 0.74948 0.00000 1.00000
  Mg1 Mg 0.50000 0.24976 0.50000 1.00000
  Mg2 Mg 0.75024 0.50000 0.25000 1.00000
  Mg3 Mg 0.24976 0.50000 0.75000 1.00000
  Mg4 Mg 0.50000 0.75024 0.00000 1.00000
  Br1 Br 0.50726 0.24910 0.26204 1.00000
  Br2 Br 0.75090 0.49274 0.48796 1.00000
  Br3 Br 0.98838 0.24798 0.24174 1.00000
  Br4 Br 0.01162 0.75202 0.74174 1.00000
  Br5 Br 0.24798 0.98838 0.00826 1.00000
  Br6 Br 0.24910 0.49274 0.51204 1.00000
  Br7 Br 0.24910 0.50726 0.98796 1.00000
  Br8 Br 0.49274 0.75090 0.76204 1.00000
  Br9 Br 0.50726 0.75090 0.23796 1.00000
  Br10 Br 0.75202 0.98838 0.99174 1.00000
  Br11 Br 0.75202 0.01162 0.50826 1.00000
  Br12 Br 0.75090 0.50726 0.01204 1.00000
  Br13 Br 0.98838 0.75202 0.25826 1.00000
  Br14 Br 0.01162 0.24798 0.75826 1.00000
  Br15 Br 0.24798 0.01162 0.49174 1.00000
  Br16 Br 0.49274 0.24910 0.73796 1.00000

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