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Ga2Bi3Pb4

Alexandria ALEX

Alex-ID: agm005694974 · 空间群: C2/c (#15)

基础信息

化学式
Ga2Bi3Pb4
Alex-ID
agm005694974
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
558.91
ų
晶胞参数 a
7.2391
Å
晶胞参数 b
8.8181
Å
晶胞参数 c
8.8181
Å
α 角
83.75
°
β 角
92.06
°
γ 角
92.06
°

组成

元素组成(原子分数)
组成信息
化学式
Ga2Bi3Pb4
Ga
4.00 · 22.2%
Bi
6.00 · 33.3%
Pb
8.00 · 44.4%

能量与稳定性

凸包上方能量
0.0713
eV/atom
形成能
0.0713
eV/atom
校正后总能量
-63.7871
eV
原始总能量
-63.7871
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
8.0865
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_890_spg15

分解产物

Ga Bi Pb

计算时间

2023-06-27 02:55:32.918630

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: agm005694974).

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 agm005694974
data_agm005694974
_cell_length_a     7.23906
_cell_length_b     8.81809
_cell_length_c     8.81811
_cell_angle_alpha  83.75149
_cell_angle_beta   92.05872
_cell_angle_gamma  92.05856
_cell_volume       558.90530
_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
  Ga1 Ga 0.53831 0.14846 0.43768 1.00000
  Ga2 Ga 0.96169 0.56232 0.85154 1.00000
  Ga3 Ga 0.46169 0.85154 0.56232 1.00000
  Ga4 Ga 0.03831 0.43768 0.14846 1.00000
  Bi1 Bi 0.85819 0.11493 0.24668 1.00000
  Bi2 Bi 0.64181 0.75332 0.88507 1.00000
  Bi3 Bi 0.14181 0.88507 0.75332 1.00000
  Bi4 Bi 0.35819 0.24668 0.11493 1.00000
  Bi5 Bi 0.25000 0.59017 0.40983 1.00000
  Bi6 Bi 0.75000 0.40983 0.59017 1.00000
  Pb1 Pb 0.47596 0.87843 0.19571 1.00000
  Pb2 Pb 0.02404 0.80429 0.12157 1.00000
  Pb3 Pb 0.52404 0.12157 0.80429 1.00000
  Pb4 Pb 0.97596 0.19571 0.87843 1.00000
  Pb5 Pb 0.13550 0.22157 0.51093 1.00000
  Pb6 Pb 0.36450 0.48907 0.77843 1.00000
  Pb7 Pb 0.86450 0.77843 0.48907 1.00000
  Pb8 Pb 0.63550 0.51093 0.22157 1.00000
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