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Pm6In5Bi

Alexandria ALEX

Alex-ID: agm006115579 · 空间群: Immm (#71)

基础信息

化学式
Pm6In5Bi
Alex-ID
agm006115579
元素数
3
位点数
12
空间群
Immm (#71)
晶系
orthorhombic
体积
344.52
ų
晶胞参数 a
5.0986
Å
晶胞参数 b
9.1751
Å
晶胞参数 c
9.1751
Å
α 角
112.22
°
β 角
106.13
°
γ 角
106.13
°

组成

元素组成(原子分数)
组成信息
化学式
Pm6In5Bi
In
5.00 · 41.7%
Bi
1.00 · 8.3%
Pm
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0532
eV/atom
形成能
-0.5051
eV/atom
校正后总能量
-52.2940
eV
原始总能量
-52.2940
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0053
eV
费米能级态密度
9.0053
总磁矩
-0.0001
μB

其他信息

原型 ID

AB5C6_50_spg71

分解产物

PmIn PmBi

计算时间

2023-08-28 05:47:27.095508

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: agm006115579).

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 agm006115579
data_agm006115579
_cell_length_a     5.09860
_cell_length_b     9.17508
_cell_length_c     9.17508
_cell_angle_alpha  112.22393
_cell_angle_beta   106.12555
_cell_angle_gamma  106.12548
_cell_volume       344.52205
_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
  In1 In 0.50000 0.17467 0.82533 1.00000
  In2 In 0.00000 0.33345 0.66655 1.00000
  In3 In 0.50000 0.50000 0.50000 1.00000
  In4 In 1.00000 0.66655 0.33345 1.00000
  In5 In 0.50000 0.82533 0.17467 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.24966 0.08329 0.41614 1.00000
  Pm2 Pm 0.75034 0.58386 0.91671 1.00000
  Pm3 Pm 0.75173 0.25218 0.25218 1.00000
  Pm4 Pm 0.24827 0.74782 0.74782 1.00000
  Pm5 Pm 0.24966 0.41614 0.08329 1.00000
  Pm6 Pm 0.75034 0.91671 0.58386 1.00000
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