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Sc8As4PSe3

Alexandria ALEX

Alex-ID: agm045709751 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Sc8As4PSe3
Alex-ID
agm045709751
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
325.95
ų
晶胞参数 a
7.7257
Å
晶胞参数 b
7.7257
Å
晶胞参数 c
7.7257
Å
α 角
59.99
°
β 角
59.99
°
γ 角
59.99
°

组成

元素组成（原子分数）
组成信息
化学式
Sc8As4PSe3
Sc
8.00 · 50.0%
As
4.00 · 25.0%
P
1.00 · 6.3%
Se
3.00 · 18.8%

能量与稳定性

凸包上方能量
0.0178
eV/atom
形成能
-1.5248
eV/atom
校正后总能量
-109.5291
eV
原始总能量
-109.5291
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
5.9376
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4D8_20_spg12

分解产物

Sc4As3Se Sc2AsSe Sc2PSe

计算时间

2025-01-21 19:00:02

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: agm045709751).

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 agm045709751
data_agm045709751
_cell_length_a     7.72568
_cell_length_b     7.72568
_cell_length_c     7.72568
_cell_angle_alpha  59.98516
_cell_angle_beta   59.98516
_cell_angle_gamma  59.98516
_cell_volume       325.94911
_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
  Sc1 Sc 0.75369 0.23945 0.75369 1.00000
  Sc2 Sc 0.23945 0.75369 0.75369 1.00000
  Sc3 Sc 0.75410 0.75410 0.75410 1.00000
  Sc4 Sc 0.75369 0.75369 0.23945 1.00000
  Sc5 Sc 0.24631 0.24631 0.76055 1.00000
  Sc6 Sc 0.24590 0.24590 0.24590 1.00000
  Sc7 Sc 0.76055 0.24631 0.24631 1.00000
  Sc8 Sc 0.24631 0.76055 0.24631 1.00000
  As1 As 0.50000 0.50000 0.50000 1.00000
  As2 As 0.00000 0.00000 0.50000 1.00000
  As3 As 0.50000 0.00000 0.00000 1.00000
  As4 As 0.00000 0.50000 0.00000 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.00000 0.50000 0.50000 1.00000
  Se2 Se 0.50000 0.00000 0.50000 1.00000
  Se3 Se 0.50000 0.50000 0.00000 1.00000
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