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LiInHgPb2

Alexandria ALEX

Alex-ID: agm005010797 · 空间群: Imm2 (#44)

基础信息

化学式
LiInHgPb2
Alex-ID
agm005010797
元素数
4
位点数
5
空间群
Imm2 (#44)
晶系
orthorhombic
体积
133.56
ų
晶胞参数 a
3.4117
Å
晶胞参数 b
5.1052
Å
晶胞参数 c
8.2597
Å
α 角
108.00
°
β 角
101.92
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
LiInHgPb2
Li
1.00 · 20.0%
In
1.00 · 20.0%
Hg
1.00 · 20.0%
Pb
2.00 · 40.0%

能量与稳定性

凸包上方能量
0.0786
eV/atom
形成能
-0.0559
eV/atom
校正后总能量
-12.7406
eV
原始总能量
-12.7406
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1224
eV
费米能级态密度
2.0491
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD2_1698_spg44

分解产物

Li4InHg3 Li5InHg6 Pb In

计算时间

2022-07-04 12:08:26.661771

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: agm005010797).

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 agm005010797
data_agm005010797
_cell_length_a     3.41167
_cell_length_b     5.10522
_cell_length_c     8.25973
_cell_angle_alpha  108.00157
_cell_angle_beta   101.91875
_cell_angle_gamma  90.00000
_cell_volume       133.55524
_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 0.60235 0.10235 0.20471 1.00000
  In1 In 0.49731 0.49731 0.99463 1.00000
  Hg1 Hg 0.69208 0.69208 0.38417 1.00000
  Pb1 Pb 0.28050 0.28050 0.56099 1.00000
  Pb2 Pb 0.91082 0.91082 0.82165 1.00000
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