导航

HEAS Data Platform · 材料科学计算数据库

PmPr5Bi6

Alexandria ALEX

Alex-ID: agm034796532 · 空间群: C2/m (#12)

基础信息

化学式
PmPr5Bi6
Alex-ID
agm034796532
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
421.22
ų
晶胞参数 a
10.3484
Å
晶胞参数 b
10.3484
Å
晶胞参数 c
9.2628
Å
α 角
77.06
°
β 角
102.94
°
γ 角
154.13
°

组成

元素组成(原子分数)
组成信息
化学式
PmPr5Bi6
Pm
1.00 · 8.3%
Pr
5.00 · 41.7%
Bi
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0026
eV/atom
形成能
-0.9558
eV/atom
校正后总能量
-63.4261
eV
原始总能量
-63.4261
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0015
eV
费米能级态密度
1.7524
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_53_spg71

分解产物

PmPr3Bi4 PrBi

计算时间

2024-12-23 10:29:13

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: agm034796532).

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 agm034796532
data_agm034796532
_cell_length_a     10.34842
_cell_length_b     10.34842
_cell_length_c     9.26278
_cell_angle_alpha  77.06458
_cell_angle_beta   102.93542
_cell_angle_gamma  154.13188
_cell_volume       421.21842
_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 0.50000 0.50000 0.50000 1.00000
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Pr2 Pr 0.83290 0.16710 0.66652 1.00000
  Pr3 Pr 0.16710 0.83290 0.33348 1.00000
  Pr4 Pr 0.83362 0.16638 0.16710 1.00000
  Pr5 Pr 0.16638 0.83362 0.83290 1.00000
  Bi1 Bi 0.33447 0.66553 0.41744 1.00000
  Bi2 Bi 0.66670 0.33330 0.08321 1.00000
  Bi3 Bi 0.66553 0.33447 0.58256 1.00000
  Bi4 Bi 0.99970 0.00030 0.74721 1.00000
  Bi5 Bi 0.00030 0.99970 0.25279 1.00000
  Bi6 Bi 0.33330 0.66670 0.91679 1.00000
获取直接链接