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Rb2LiHgBr4

Alexandria ALEX

Alex-ID: agm004768645 · 空间群: Fddd (#70)

基础信息

化学式
Rb2LiHgBr4
Alex-ID
agm004768645
元素数
4
位点数
16
空间群
Fddd (#70)
晶系
orthorhombic
体积
591.67
ų
晶胞参数 a
6.5319
Å
晶胞参数 b
8.1244
Å
晶胞参数 c
12.6070
Å
α 角
84.02
°
β 角
74.99
°
γ 角
66.30
°

组成

元素组成(原子分数)
组成信息
化学式
Rb2LiHgBr4
Rb
4.00 · 25.0%
Li
2.00 · 12.5%
Hg
2.00 · 12.5%
Br
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.1424
eV/atom
形成能
-1.2131
eV/atom
校正后总能量
-41.2124
eV
原始总能量
-41.2124
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0087
eV
费米能级态密度
9.8559
总磁矩
1.2220
μB

其他信息

原型 ID

ABC2D4_114_spg70

分解产物

RbBr LiBr HgBr

计算时间

2022-07-16 22:16:42.843205

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: agm004768645).

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 agm004768645
data_agm004768645
_cell_length_a     6.53187
_cell_length_b     8.12441
_cell_length_c     12.60699
_cell_angle_alpha  84.02247
_cell_angle_beta   74.98587
_cell_angle_gamma  66.29734
_cell_volume       591.67358
_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
  Rb1 Rb 0.18075 1.00000 0.63850 1.00000
  Rb2 Rb 0.81925 0.00000 0.36150 1.00000
  Rb3 Rb 0.56925 0.50000 0.86150 1.00000
  Rb4 Rb 0.93075 0.50000 0.13850 1.00000
  Li1 Li 0.75000 0.50000 0.50000 1.00000
  Li2 Li 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.25000 0.50000 0.50000 1.00000
  Hg2 Hg 0.50000 0.00000 0.00000 1.00000
  Br1 Br 0.24521 0.77604 0.12047 1.00000
  Br2 Br 0.14172 0.22396 0.87953 1.00000
  Br3 Br 0.97875 0.77604 0.87953 1.00000
  Br4 Br 0.63432 0.22396 0.12047 1.00000
  Br5 Br 0.50479 0.72396 0.37953 1.00000
  Br6 Br 0.60828 0.27604 0.62047 1.00000
  Br7 Br 0.77125 0.72396 0.62047 1.00000
  Br8 Br 0.11568 0.27604 0.37953 1.00000
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