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Pa5PSe5

Alexandria ALEX

Alex-ID: agm003673280 · 空间群: C2/m (#12)

基础信息

化学式
Pa5PSe5
Alex-ID
agm003673280
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
274.55
ų
晶胞参数 a
5.6809
Å
晶胞参数 b
6.9573
Å
晶胞参数 c
8.0276
Å
α 角
106.90
°
β 角
90.00
°
γ 角
114.10
°

组成

元素组成(原子分数)
组成信息
化学式
Pa5PSe5
Pa
5.00 · 45.5%
P
1.00 · 9.1%
Se
5.00 · 45.5%

能量与稳定性

凸包上方能量
0.0024
eV/atom
形成能
-1.3107
eV/atom
校正后总能量
-84.7745
eV
原始总能量
-84.7745
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0317
eV
费米能级态密度
15.9676
总磁矩
0.0017
μB

其他信息

原型 ID

AB5C5_36_spg12

分解产物

Pa2PSe Pa5Se6 Pa4PSe4

计算时间

2022-04-09 16:01:20.038406

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: agm003673280).

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 agm003673280
data_agm003673280
_cell_length_a     5.68093
_cell_length_b     6.95730
_cell_length_c     8.02761
_cell_angle_alpha  106.90282
_cell_angle_beta   90.00000
_cell_angle_gamma  114.09628
_cell_volume       274.55137
_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 0.83539 0.67077 0.15832 1.00000
  Pa2 Pa 0.83879 0.67757 0.67754 1.00000
  Pa3 Pa 0.50000 0.00000 0.00000 1.00000
  Pa4 Pa 0.16121 0.32243 0.32246 1.00000
  Pa5 Pa 0.16461 0.32923 0.84168 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.66412 0.32825 0.34225 1.00000
  Se2 Se 0.65650 0.31300 0.81226 1.00000
  Se3 Se 0.00000 0.00000 0.50000 1.00000
  Se4 Se 0.34350 0.68700 0.18774 1.00000
  Se5 Se 0.33588 0.67175 0.65775 1.00000
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