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Pa3Sb2P

Alexandria ALEX

Alex-ID: agm005759840 · 空间群: C2/m (#12)

基础信息

化学式
Pa3Sb2P
Alex-ID
agm005759840
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
319.88
ų
晶胞参数 a
7.2728
Å
晶胞参数 b
7.3967
Å
晶胞参数 c
7.2689
Å
α 角
80.56
°
β 角
59.98
°
γ 角
70.87
°

组成

元素组成(原子分数)
组成信息
化学式
Pa3Sb2P
Pa
6.00 · 50.0%
Sb
4.00 · 33.3%
P
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0677
eV/atom
形成能
-0.7245
eV/atom
校正后总能量
-92.9950
eV
原始总能量
-92.9950
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0137
eV
费米能级态密度
20.6636
总磁矩
0.0005
μB

其他信息

原型 ID

AB2C3_5_spg15

分解产物

Pa5Sb3P Pa3Sb4 PaP

计算时间

2023-08-24 09:10:59.119204

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: agm005759840).

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 agm005759840
data_agm005759840
_cell_length_a     7.27279
_cell_length_b     7.39670
_cell_length_c     7.26887
_cell_angle_alpha  80.56281
_cell_angle_beta   59.98215
_cell_angle_gamma  70.86740
_cell_volume       319.87543
_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
  Pa1 Pa 0.56581 0.22475 0.35817 1.00000
  Pa2 Pa 0.71019 0.78839 0.00000 1.00000
  Pa3 Pa 0.43419 0.77525 0.64183 1.00000
  Pa4 Pa 0.07602 0.77525 0.35817 1.00000
  Pa5 Pa 0.92398 0.22475 0.64183 1.00000
  Pa6 Pa 0.28981 0.21161 1.00000 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Sb2 Sb 0.50000 0.50000 0.00000 1.00000
  Sb3 Sb 0.84661 0.50000 0.30678 1.00000
  Sb4 Sb 0.15339 0.50000 0.69322 1.00000
  P1 P 0.32998 0.00000 0.34004 1.00000
  P2 P 0.67002 1.00000 0.65996 1.00000
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