导航

HEAS Data Platform · 材料科学计算数据库

P4Se

Alexandria ALEX

Alex-ID: agm005528056 · 空间群: I23 (#197)

Alexandria Database API

基础信息

化学式
P4Se
Alex-ID
agm005528056
元素数
2
位点数
20
空间群
I23 (#197)
晶系
cubic
体积
397.68
ų
晶胞参数 a
8.0239
Å
晶胞参数 b
8.0239
Å
晶胞参数 c
8.0239
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°

组成

元素组成（原子分数）
组成信息
化学式
P4Se
P
16.00 · 80.0%
Se
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.5362
eV/atom
形成能
0.5054
eV/atom
校正后总能量
-90.4126
eV
原始总能量
-90.4126
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
12.0467
总磁矩
0.0000
μB

其他信息

原型 ID

AB4_41_spg217

分解产物

PSe P

计算时间

2023-10-25 09:06:43

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: agm005528056).

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 agm005528056
data_agm005528056
_cell_length_a     8.02388
_cell_length_b     8.02388
_cell_length_c     8.02388
_cell_angle_alpha  109.47118
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       397.67776
_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
  P1 P 0.73836 0.73836 0.73836 1.00000
  P2 P 0.26164 0.00000 0.00000 1.00000
  P3 P 1.00000 0.26164 1.00000 1.00000
  P4 P 1.00000 1.00000 0.26164 1.00000
  P5 P 0.66678 0.66678 0.00000 1.00000
  P6 P 0.33322 0.33322 1.00000 1.00000
  P7 P 0.66678 0.00000 0.66678 1.00000
  P8 P 0.33322 1.00000 0.33322 1.00000
  P9 P 0.00000 0.66678 0.66678 1.00000
  P10 P 1.00000 0.33322 0.33322 1.00000
  P11 P 0.16896 0.66896 0.50000 1.00000
  P12 P 0.83104 0.33104 0.50000 1.00000
  P13 P 0.66896 0.50000 0.16896 1.00000
  P14 P 0.33104 0.50000 0.83104 1.00000
  P15 P 0.50000 0.16896 0.66896 1.00000
  P16 P 0.50000 0.83104 0.33104 1.00000
  Se1 Se 0.46484 0.46484 0.46484 1.00000
  Se2 Se 0.53516 0.00000 0.00000 1.00000
  Se3 Se 0.00000 0.53516 0.00000 1.00000
  Se4 Se 0.00000 0.00000 0.53516 1.00000
获取直接链接