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SbPSe

Alexandria ALEX

Alex-ID: agm002124643 · 空间群: P1 (#1)

基础信息

化学式
SbPSe
Alex-ID
agm002124643
元素数
3
位点数
6
空间群
P1 (#1)
晶系
triclinic
体积
170.77
ų
晶胞参数 a
5.2696
Å
晶胞参数 b
5.8324
Å
晶胞参数 c
6.3474
Å
α 角
68.47
°
β 角
70.81
°
γ 角
78.77
°

组成

元素组成(原子分数)
组成信息
化学式
SbPSe
Sb
2.00 · 33.3%
P
2.00 · 33.3%
Se
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.1665
eV/atom
形成能
0.0176
eV/atom
校正后总能量
-25.9399
eV
原始总能量
-25.9399
eV

电子结构

间接带隙
0.4228
eV
直接带隙
0.8051
eV
费米能级态密度
-0.0222
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_6790_spg1

分解产物

Sb P Sb2Se3

计算时间

2021-11-12 23:58:23.791701

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: agm002124643).

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 agm002124643
data_agm002124643
_cell_length_a     5.26960
_cell_length_b     5.83239
_cell_length_c     6.34739
_cell_angle_alpha  68.46557
_cell_angle_beta   70.80787
_cell_angle_gamma  78.76975
_cell_volume       170.76951
_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
  Sb1 Sb 0.02618 0.78041 0.75449 1.00000
  Sb2 Sb 0.50549 0.64556 0.09407 1.00000
  P1 P 0.27048 0.35249 0.73775 1.00000
  P2 P 0.66741 0.44522 0.47257 1.00000
  Se1 Se 0.78697 0.82902 0.42751 1.00000
  Se2 Se 0.41070 0.21212 0.07422 1.00000
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