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Li4Hg3Bi

Alexandria ALEX

Alex-ID: agm078798331 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
Li4Hg3Bi
Alex-ID
agm078798331
元素数
3
位点数
16
空间群
P4/mmm (#123)
晶系
tetragonal
体积
321.82
ų
晶胞参数 a
4.9846
Å
晶胞参数 b
6.4341
Å
晶胞参数 c
10.0344
Å
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
Li4Hg3Bi
Li
8.00 · 50.0%
Hg
6.00 · 37.5%
Bi
2.00 · 12.5%

能量与稳定性

凸包上方能量
0.0127
eV/atom
形成能
-0.3578
eV/atom
校正后总能量
-30.9634
eV
原始总能量
-30.9634
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0336
eV
费米能级态密度
5.0053
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4_231_spg221

分解产物

Li6Hg5Bi Li3Hg2Bi

计算时间

2025-01-09 16:56:15

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: agm078798331).

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 agm078798331
data_agm078798331
_cell_length_a     4.98455
_cell_length_b     6.43415
_cell_length_c     10.03440
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       321.81656
_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 0.50000 0.25017 0.00000 1.00000
  Li2 Li 0.50000 0.74983 0.00000 1.00000
  Li3 Li 0.50000 0.74983 0.50000 1.00000
  Li4 Li 0.50000 0.25017 0.50000 1.00000
  Li5 Li 0.99227 0.24995 0.25000 1.00000
  Li6 Li 0.00773 0.75005 0.75000 1.00000
  Li7 Li 0.99227 0.75005 0.25000 1.00000
  Li8 Li 0.00773 0.24995 0.75000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.00000 0.00000 0.50000 1.00000
  Hg3 Hg 0.49361 0.00000 0.25000 1.00000
  Hg4 Hg 0.50639 0.00000 0.75000 1.00000
  Hg5 Hg 0.49380 0.50000 0.25000 1.00000
  Hg6 Hg 0.50620 0.50000 0.75000 1.00000
  Bi1 Bi 0.00000 0.50000 0.00000 1.00000
  Bi2 Bi 0.00000 0.50000 0.50000 1.00000
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