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Pm2BiSb

Alexandria ALEX

Alex-ID: agm077621634 · 空间群: C2/c (#15)

基础信息

化学式
Pm2BiSb
Alex-ID
agm077621634
元素数
3
位点数
16
空间群
C2/c (#15)
晶系
monoclinic
体积
527.69
ų
晶胞参数 a
10.1330
Å
晶胞参数 b
10.1330
Å
晶胞参数 c
7.8555
Å
α 角
74.99
°
β 角
105.01
°
γ 角
53.27
°

组成

元素组成(原子分数)
组成信息
化学式
Pm2BiSb
Pm
8.00 · 50.0%
Bi
4.00 · 25.0%
Sb
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.0033
eV/atom
形成能
-1.0638
eV/atom
校正后总能量
-87.0393
eV
原始总能量
-87.0393
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0068
eV
费米能级态密度
1.9550
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_59_spg15

分解产物

Pm4BiSb3 Pm4Bi3Sb

计算时间

2025-01-10 03:24:39

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: agm077621634).

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 agm077621634
data_agm077621634
_cell_length_a     10.13297
_cell_length_b     10.13297
_cell_length_c     7.85551
_cell_angle_alpha  74.99169
_cell_angle_beta   105.00831
_cell_angle_gamma  53.27057
_cell_volume       527.69349
_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 0.69522 0.17977 0.75447 1.00000
  Pm2 Pm 0.30478 0.82023 0.24553 1.00000
  Pm3 Pm 0.17977 0.69522 0.74553 1.00000
  Pm4 Pm 0.82023 0.30478 0.25447 1.00000
  Pm5 Pm 0.43536 0.93971 0.74562 1.00000
  Pm6 Pm 0.56464 0.06029 0.25438 1.00000
  Pm7 Pm 0.93971 0.43536 0.75438 1.00000
  Pm8 Pm 0.06029 0.56464 0.24562 1.00000
  Bi1 Bi 0.68662 0.68662 0.25000 1.00000
  Bi2 Bi 0.31338 0.31338 0.75000 1.00000
  Bi3 Bi 0.56169 0.56169 0.75000 1.00000
  Bi4 Bi 0.43831 0.43831 0.25000 1.00000
  Sb1 Sb 0.93672 0.93672 0.25000 1.00000
  Sb2 Sb 0.06328 0.06328 0.75000 1.00000
  Sb3 Sb 0.81174 0.81174 0.75000 1.00000
  Sb4 Sb 0.18826 0.18826 0.25000 1.00000
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