导航

HEAS Data Platform · 材料科学计算数据库

Sc8P3Se3S2

Alexandria ALEX

Alex-ID: agm078776993 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Sc8P3Se3S2
Alex-ID
agm078776993
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
307.79
ų
晶胞参数 a
7.6103
Å
晶胞参数 b
7.6103
Å
晶胞参数 c
7.6103
Å
α 角
59.45
°
β 角
59.45
°
γ 角
59.45
°

组成

元素组成（原子分数）
组成信息
化学式
Sc8P3Se3S2
Sc
8.00 · 50.0%
P
3.00 · 18.8%
Se
3.00 · 18.8%
S
2.00 · 12.5%

能量与稳定性

凸包上方能量
0.0154
eV/atom
形成能
-1.7801
eV/atom
校正后总能量
-114.0908
eV
原始总能量
-112.7638
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
7.0105
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C3D8_19_spg166

分解产物

Sc2SeS Sc2PSe Sc3PS2

计算时间

2025-01-10 01:42:22

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: agm078776993).

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 agm078776993
data_agm078776993
_cell_length_a     7.61029
_cell_length_b     7.61029
_cell_length_c     7.61029
_cell_angle_alpha  59.45383
_cell_angle_beta   59.45383
_cell_angle_gamma  59.45383
_cell_volume       307.79341
_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 0.75025 0.26794 0.75025 1.00000
  Sc2 Sc 0.24975 0.73206 0.24975 1.00000
  Sc3 Sc 0.26794 0.75025 0.75025 1.00000
  Sc4 Sc 0.73206 0.24975 0.24975 1.00000
  Sc5 Sc 0.75025 0.75025 0.26794 1.00000
  Sc6 Sc 0.24975 0.24975 0.73206 1.00000
  Sc7 Sc 0.25819 0.25819 0.25819 1.00000
  Sc8 Sc 0.74181 0.74181 0.74181 1.00000
  P1 P 0.50000 0.00000 0.50000 1.00000
  P2 P 0.00000 0.50000 0.50000 1.00000
  P3 P 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.00000 0.50000 0.00000 1.00000
  Se2 Se 0.50000 0.00000 0.00000 1.00000
  Se3 Se 0.00000 0.00000 0.50000 1.00000
  S1 S 0.50000 0.50000 0.50000 1.00000
  S2 S 0.00000 0.00000 0.00000 1.00000
获取直接链接