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Pr8Sn5Bi

Alexandria ALEX

Alex-ID: agm006102440 · 空间群: I-4 (#82)

Alexandria Database API

基础信息

化学式
Pr8Sn5Bi
Alex-ID
agm006102440
元素数
3
位点数
14
空间群
I-4 (#82)
晶系
tetragonal
体积
455.87
ų
晶胞参数 a
8.3976
Å
晶胞参数 b
8.3976
Å
晶胞参数 c
8.3976
Å
α 角
109.43
°
β 角
109.54
°
γ 角
109.43
°

组成

元素组成（原子分数）
组成信息
化学式
Pr8Sn5Bi
Pr
8.00 · 57.1%
Sn
5.00 · 35.7%
Bi
1.00 · 7.1%

能量与稳定性

凸包上方能量
0.0051
eV/atom
形成能
-0.7635
eV/atom
校正后总能量
-72.8559
eV
原始总能量
-72.8558
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
7.6674
总磁矩
-0.0001
μB

其他信息

原型 ID

AB5C8_86_spg82

分解产物

Pr5(SnBi)2 Pr4Sn3 Pr5Sn3

计算时间

2023-08-11 07:42:22.308738

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: agm006102440).

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 agm006102440
data_agm006102440
_cell_length_a     8.39756
_cell_length_b     8.39756
_cell_length_c     8.39756
_cell_angle_alpha  109.43467
_cell_angle_beta   109.54434
_cell_angle_gamma  109.43468
_cell_volume       455.86511
_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
  Pr1 Pr 0.12347 0.75202 0.01775 1.00000
  Pr2 Pr 0.98225 0.10572 0.73427 1.00000
  Pr3 Pr 0.76026 0.24819 0.37171 1.00000
  Pr4 Pr 0.62829 0.38856 0.87648 1.00000
  Pr5 Pr 0.48793 0.61144 0.23974 1.00000
  Pr6 Pr 0.62855 0.89428 0.87653 1.00000
  Pr7 Pr 0.26573 0.24798 0.37145 1.00000
  Pr8 Pr 0.12352 0.75181 0.51207 1.00000
  Sn1 Sn 0.00230 0.37568 0.12611 1.00000
  Sn2 Sn 0.87389 0.87619 0.24957 1.00000
  Sn3 Sn 0.75043 0.62432 0.62661 1.00000
  Sn4 Sn 0.50000 0.00000 0.50000 1.00000
  Sn5 Sn 0.37339 0.12381 0.99770 1.00000
  Bi1 Bi 0.25000 0.50000 0.75000 1.00000
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