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SrSi(AgSe2)2

Alexandria ALEX

Alex-ID: agm002242528 · 空间群: I222 (#23)

基础信息

化学式
SrSi(AgSe2)2
Alex-ID
agm002242528
元素数
4
位点数
8
空间群
I222 (#23)
晶系
orthorhombic
体积
206.62
ų
晶胞参数 a
6.4675
Å
晶胞参数 b
6.4675
Å
晶胞参数 c
6.4675
Å
α 角
103.73
°
β 角
111.33
°
γ 角
113.51
°

组成

元素组成(原子分数)
组成信息
化学式
SrSi(AgSe2)2
Sr
1.00 · 12.5%
Si
1.00 · 12.5%
Se
4.00 · 50.0%
Ag
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.7352
eV/atom
校正后总能量
-32.6590
eV
原始总能量
-32.6590
eV

电子结构

间接带隙
0.2947
eV
直接带隙
1.0478
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_10_spg23

分解产物

SrSi(AgSe2)2

计算时间

2018-07-05 16:54:26

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: agm002242528).

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 agm002242528
data_agm002242528
_cell_length_a     6.46749
_cell_length_b     6.46749
_cell_length_c     6.46748
_cell_angle_alpha  103.73231
_cell_angle_beta   111.32897
_cell_angle_gamma  113.50959
_cell_volume       206.61877
_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
  Sr1 Sr 1.00000 1.00000 1.00000 1.00000
  Si1 Si 0.00000 0.50000 0.50000 1.00000
  Se1 Se 0.99969 0.47753 0.85032 1.00000
  Se2 Se 0.00031 0.85063 0.47784 1.00000
  Se3 Se 0.37279 0.52247 0.52216 1.00000
  Se4 Se 0.62720 0.14936 0.14968 1.00000
  Ag1 Ag 0.50000 0.80837 0.30837 1.00000
  Ag2 Ag 0.50000 0.19163 0.69163 1.00000
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