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Li8Bi4Pb3

Alexandria ALEX

Alex-ID: agm005704337 · 空间群: Fm-3m (#225)

Alexandria Database API

基础信息

化学式
Li8Bi4Pb3
Alex-ID
agm005704337
元素数
3
位点数
30
空间群
Fm-3m (#225)
晶系
cubic
体积
711.47
ų
晶胞参数 a
10.0205
Å
晶胞参数 b
10.0205
Å
晶胞参数 c
10.0205
Å
α 角
60.00
°
β 角
60.00
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
Li8Bi4Pb3
Li
16.00 · 53.3%
Bi
8.00 · 26.7%
Pb
6.00 · 20.0%

能量与稳定性

凸包上方能量
0.0103
eV/atom
形成能
-0.3747
eV/atom
校正后总能量
-95.1606
eV
原始总能量
-95.1606
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
8.9075
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C8_74_spg221

分解产物

Li2Bi Pb

计算时间

2023-06-29 18:19:00.889933

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: agm005704337).

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 agm005704337
data_agm005704337
_cell_length_a     10.02055
_cell_length_b     10.02054
_cell_length_c     10.02054
_cell_angle_alpha  60.00001
_cell_angle_beta   60.00001
_cell_angle_gamma  60.00001
_cell_volume       711.47410
_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 0.60339 0.13220 0.13220 1.00000
  Li2 Li 0.39661 0.86780 0.86780 1.00000
  Li3 Li 0.13220 0.13220 0.60339 1.00000
  Li4 Li 0.13220 0.13220 0.13220 1.00000
  Li5 Li 0.86780 0.86780 0.39661 1.00000
  Li6 Li 0.86780 0.86780 0.86780 1.00000
  Li7 Li 0.13220 0.60339 0.13220 1.00000
  Li8 Li 0.86780 0.39661 0.86780 1.00000
  Li9 Li 0.90706 0.36431 0.36431 1.00000
  Li10 Li 0.09294 0.63569 0.63569 1.00000
  Li11 Li 0.36431 0.36431 0.90706 1.00000
  Li12 Li 0.36431 0.36431 0.36431 1.00000
  Li13 Li 0.63569 0.63569 0.09294 1.00000
  Li14 Li 0.63569 0.63569 0.63569 1.00000
  Li15 Li 0.36431 0.90706 0.36431 1.00000
  Li16 Li 0.63569 0.09294 0.63569 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Bi2 Bi 0.50000 0.50000 0.00000 1.00000
  Bi3 Bi 0.00000 0.00000 0.50000 1.00000
  Bi4 Bi 0.50000 0.00000 0.00000 1.00000
  Bi5 Bi 0.00000 0.50000 0.50000 1.00000
  Bi6 Bi 0.50000 0.00000 0.50000 1.00000
  Bi7 Bi 0.00000 0.50000 0.00000 1.00000
  Bi8 Bi 0.50000 0.50000 0.50000 1.00000
  Pb1 Pb 0.74820 0.74820 0.25180 1.00000
  Pb2 Pb 0.25180 0.25180 0.74820 1.00000
  Pb3 Pb 0.74820 0.25180 0.25180 1.00000
  Pb4 Pb 0.25180 0.74820 0.74820 1.00000
  Pb5 Pb 0.74820 0.25180 0.74820 1.00000
  Pb6 Pb 0.25180 0.74820 0.25180 1.00000
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