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LiHgBr3

Alexandria ALEX

Alex-ID: agm005723084 · 空间群: C2/m (#12)

基础信息

化学式
LiHgBr3
Alex-ID
agm005723084
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
328.25
ų
晶胞参数 a
4.0792
Å
晶胞参数 b
7.2906
Å
晶胞参数 c
11.5120
Å
α 角
92.86
°
β 角
90.00
°
γ 角
106.25
°

组成

元素组成(原子分数)
组成信息
化学式
LiHgBr3
Li
2.00 · 20.0%
Hg
2.00 · 20.0%
Br
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0354
eV/atom
形成能
-0.8407
eV/atom
校正后总能量
-22.9940
eV
原始总能量
-22.9940
eV

电子结构

间接带隙
2.0421
eV
直接带隙
2.0421
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_5802_spg12

分解产物

HgBr2 LiBr

计算时间

2023-07-04 14:09:24.013630

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: agm005723084).

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 agm005723084
data_agm005723084
_cell_length_a     4.07916
_cell_length_b     7.29057
_cell_length_c     11.51197
_cell_angle_alpha  92.85828
_cell_angle_beta   89.99981
_cell_angle_gamma  106.24568
_cell_volume       328.24567
_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 0.66101 0.32202 0.90522 1.00000
  Li2 Li 0.33899 0.67798 0.09478 1.00000
  Hg1 Hg 0.93198 0.86396 0.71501 1.00000
  Hg2 Hg 0.06802 0.13604 0.28499 1.00000
  Br1 Br 0.36312 0.72625 0.58553 1.00000
  Br2 Br 0.63688 0.27375 0.41447 1.00000
  Br3 Br 0.84734 0.69468 0.92430 1.00000
  Br4 Br 0.15266 0.30532 0.07570 1.00000
  Br5 Br 0.11840 0.23681 0.76107 1.00000
  Br6 Br 0.88160 0.76319 0.23893 1.00000
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