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Li8Tl3Bi4

Alexandria ALEX

Alex-ID: agm005704296 · 空间群: Fm-3m (#225)

Alexandria Database API

基础信息

化学式
Li8Tl3Bi4
Alex-ID
agm005704296
元素数
3
位点数
30
空间群
Fm-3m (#225)
晶系
cubic
体积
696.46
ų
晶胞参数 a
9.9495
Å
晶胞参数 b
9.9495
Å
晶胞参数 c
9.9495
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
Li8Tl3Bi4
Li
16.00 · 53.3%
Tl
6.00 · 20.0%
Bi
8.00 · 26.7%

能量与稳定性

凸包上方能量
0.0193
eV/atom
形成能
-0.3755
eV/atom
校正后总能量
-87.1308
eV
原始总能量
-87.1308
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
13.4078
总磁矩
0.0001
μB

其他信息

原型 ID

A3B4C8_23_spg225

分解产物

Li2Bi Li2TlBi

计算时间

2023-06-29 18:14:59.859079

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: agm005704296).

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 agm005704296
data_agm005704296
_cell_length_a     9.94954
_cell_length_b     9.94954
_cell_length_c     9.94954
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  59.99999
_cell_volume       696.45730
_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 0.61046 0.12985 0.12985 1.00000
  Li2 Li 0.38954 0.87015 0.87015 1.00000
  Li3 Li 0.12985 0.12985 0.61046 1.00000
  Li4 Li 0.12985 0.12985 0.12985 1.00000
  Li5 Li 0.87015 0.87015 0.38954 1.00000
  Li6 Li 0.87015 0.87015 0.87015 1.00000
  Li7 Li 0.12985 0.61046 0.12985 1.00000
  Li8 Li 0.87015 0.38954 0.87015 1.00000
  Li9 Li 0.91298 0.36234 0.36234 1.00000
  Li10 Li 0.08702 0.63766 0.63766 1.00000
  Li11 Li 0.36234 0.36234 0.91298 1.00000
  Li12 Li 0.36234 0.36234 0.36234 1.00000
  Li13 Li 0.63766 0.63766 0.08702 1.00000
  Li14 Li 0.63766 0.63766 0.63766 1.00000
  Li15 Li 0.36234 0.91298 0.36234 1.00000
  Li16 Li 0.63766 0.08702 0.63766 1.00000
  Tl1 Tl 0.74562 0.74562 0.25438 1.00000
  Tl2 Tl 0.25438 0.25438 0.74562 1.00000
  Tl3 Tl 0.74562 0.25438 0.25438 1.00000
  Tl4 Tl 0.25438 0.74562 0.74562 1.00000
  Tl5 Tl 0.74562 0.25438 0.74562 1.00000
  Tl6 Tl 0.25438 0.74562 0.25438 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
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