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HEAS Data Platform · 材料科学计算数据库

Pm7BI12

Alexandria ALEX

Alex-ID: agm005776800 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式
Pm7BI12
Alex-ID
agm005776800
元素数
3
位点数
20
空间群
R-3 (#148)
晶系
trigonal
体积
774.97
ų
晶胞参数 a
9.8304
Å
晶胞参数 b
9.8304
Å
晶胞参数 c
9.8304
Å
α 角
107.72
°
β 角
107.72
°
γ 角
107.72
°

组成

元素组成（原子分数）
组成信息
化学式
Pm7BI12
Pm
7.00 · 35.0%
B
1.00 · 5.0%
I
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-1.2402
eV/atom
校正后总能量
-83.3372
eV
原始总能量
-83.3372
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0159
eV
费米能级态密度
11.1135
总磁矩
1.6775
μB

其他信息

原型 ID

AB7C12_6_spg148

分解产物

Pm7BI12

计算时间

2023-07-15 11:29:04.854814

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: agm005776800).

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 agm005776800
data_agm005776800
_cell_length_a     9.83036
_cell_length_b     9.83036
_cell_length_c     9.83036
_cell_angle_alpha  107.72486
_cell_angle_beta   107.72486
_cell_angle_gamma  107.72486
_cell_volume       774.96540
_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
  Pm1 Pm 0.96799 0.70220 0.89907 1.00000
  Pm2 Pm 0.29780 0.10093 0.03201 1.00000
  Pm3 Pm 0.10093 0.03201 0.29780 1.00000
  Pm4 Pm 0.50000 0.50000 0.50000 1.00000
  Pm5 Pm 0.89907 0.96799 0.70220 1.00000
  Pm6 Pm 0.70220 0.89907 0.96799 1.00000
  Pm7 Pm 0.03201 0.29780 0.10093 1.00000
  B1 B 0.00000 0.00000 0.00000 1.00000
  I1 I 0.92237 0.31376 0.77217 1.00000
  I2 I 0.68624 0.22783 0.07763 1.00000
  I3 I 0.47114 0.15253 0.38924 1.00000
  I4 I 0.84747 0.61076 0.52886 1.00000
  I5 I 0.22783 0.07763 0.68624 1.00000
  I6 I 0.61076 0.52886 0.84747 1.00000
  I7 I 0.38924 0.47114 0.15253 1.00000
  I8 I 0.77217 0.92237 0.31376 1.00000
  I9 I 0.15253 0.38924 0.47114 1.00000
  I10 I 0.52886 0.84747 0.61076 1.00000
  I11 I 0.31376 0.77217 0.92237 1.00000
  I12 I 0.07763 0.68624 0.22783 1.00000
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