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Bi4PtPb10

Alexandria ALEX

Alex-ID: agm005995599 · 空间群: I4/m (#87)

Alexandria Database API

基础信息

化学式
Bi4PtPb10
Alex-ID
agm005995599
元素数
3
位点数
15
空间群
I4/m (#87)
晶系
tetragonal
体积
531.20
ų
晶胞参数 a
7.2138
Å
晶胞参数 b
9.3084
Å
晶胞参数 c
9.3084
Å
α 角
81.36
°
β 角
67.20
°
γ 角
67.20
°

组成

元素组成（原子分数）
组成信息
化学式
Bi4PtPb10
Bi
4.00 · 26.7%
Pt
1.00 · 6.7%
Pb
10.00 · 66.7%

能量与稳定性

凸包上方能量
0.0515
eV/atom
形成能
0.0019
eV/atom
校正后总能量
-58.6668
eV
原始总能量
-58.6668
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
4.6137
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C10_7_spg87

分解产物

Bi2Pt Bi Pb

计算时间

2023-08-08 15:22:13.214427

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: agm005995599).

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 agm005995599
data_agm005995599
_cell_length_a     7.21381
_cell_length_b     9.30842
_cell_length_c     9.30842
_cell_angle_alpha  81.36454
_cell_angle_beta   67.20169
_cell_angle_gamma  67.20168
_cell_volume       531.20337
_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
  Bi1 Bi 0.38232 0.81518 0.42019 1.00000
  Bi2 Bi 0.80250 0.57981 0.81518 1.00000
  Bi3 Bi 0.19750 0.42019 0.18482 1.00000
  Bi4 Bi 0.61768 0.18482 0.57981 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.25000 0.50000 0.50000 1.00000
  Pb2 Pb 0.68301 0.26142 0.89759 1.00000
  Pb3 Pb 0.05558 0.10241 0.26142 1.00000
  Pb4 Pb 0.41940 0.89759 0.73858 1.00000
  Pb5 Pb 0.84201 0.73858 0.10241 1.00000
  Pb6 Pb 0.31699 0.73858 0.10241 1.00000
  Pb7 Pb 0.75000 0.50000 0.50000 1.00000
  Pb8 Pb 0.15799 0.26142 0.89759 1.00000
  Pb9 Pb 0.58060 0.10241 0.26142 1.00000
  Pb10 Pb 0.94442 0.89759 0.73858 1.00000
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