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Sc4AuSe2S

Alexandria ALEX

Alex-ID: agm004858477 · 空间群: P2/m (#10)

基础信息

化学式
Sc4AuSe2S
Alex-ID
agm004858477
元素数
4
位点数
8
空间群
P2/m (#10)
晶系
monoclinic
体积
162.36
ų
晶胞参数 a
3.7683
Å
晶胞参数 b
6.6876
Å
晶胞参数 c
6.7910
Å
α 角
71.57
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Sc4AuSe2S
Sc
4.00 · 50.0%
Au
1.00 · 12.5%
Se
2.00 · 25.0%
S
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.0896
eV/atom
形成能
-1.4996
eV/atom
校正后总能量
-51.7090
eV
原始总能量
-51.0455
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
5.5096
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_343_spg10

分解产物

ScSe Sc2SeS ScAu

计算时间

2022-07-19 15:39:47.933140

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: agm004858477).

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 agm004858477
data_agm004858477
_cell_length_a     3.76829
_cell_length_b     6.68763
_cell_length_c     6.79097
_cell_angle_alpha  71.56513
_cell_angle_beta   89.99972
_cell_angle_gamma  89.99969
_cell_volume       162.35676
_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 0.00000 0.74588 0.74292 1.00000
  Sc2 Sc 1.00000 0.25413 0.25708 1.00000
  Sc3 Sc 0.50000 0.73701 0.26385 1.00000
  Sc4 Sc 0.50000 0.26299 0.73615 1.00000
  Au1 Au 0.50000 0.50000 1.00000 1.00000
  Se1 Se 0.00000 0.00000 1.00000 1.00000
  Se2 Se 0.50000 0.00000 0.50000 1.00000
  S1 S 0.00000 0.49999 0.50000 1.00000
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