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Pa5Se7

Alexandria ALEX

Alex-ID: agm003293191 · 空间群: C2/m (#12)

基础信息

化学式
Pa5Se7
Alex-ID
agm003293191
元素数
2
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
309.22
ų
晶胞参数 a
3.8837
Å
晶胞参数 b
6.9762
Å
晶胞参数 c
12.2687
Å
α 角
103.83
°
β 角
90.00
°
γ 角
106.16
°

组成

元素组成(原子分数)
组成信息
化学式
Pa5Se7
Pa
5.00 · 41.7%
Se
7.00 · 58.3%

能量与稳定性

凸包上方能量
0.1067
eV/atom
形成能
-1.2225
eV/atom
校正后总能量
-86.5972
eV
原始总能量
-86.5972
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0045
eV
费米能级态密度
21.3098
总磁矩
5.3426
μB

其他信息

原型 ID

A5B7_104_spg12

分解产物

Pa2Se3 Pa5Se6

计算时间

2022-01-17 05:50:12.784469

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: agm003293191).

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 agm003293191
data_agm003293191
_cell_length_a     3.88368
_cell_length_b     6.97616
_cell_length_c     12.26873
_cell_angle_alpha  103.82575
_cell_angle_beta   90.00000
_cell_angle_gamma  106.16200
_cell_volume       309.22256
_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 0.13273 0.26547 0.43470 1.00000
  Pa2 Pa 0.86727 0.73453 0.56530 1.00000
  Pa3 Pa 0.30560 0.61120 0.18340 1.00000
  Pa4 Pa 0.69440 0.38880 0.81660 1.00000
  Pa5 Pa 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.25926 0.51852 0.66670 1.00000
  Se2 Se 0.74074 0.48148 0.33330 1.00000
  Se3 Se 0.97364 0.94728 0.22209 1.00000
  Se4 Se 0.02636 0.05272 0.77791 1.00000
  Se5 Se 0.66021 0.32042 0.05272 1.00000
  Se6 Se 0.50000 0.00000 0.50000 1.00000
  Se7 Se 0.33979 0.67958 0.94728 1.00000
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