导航

HEAS Data Platform · 材料科学计算数据库

SnGe2S3

Alexandria ALEX

Alex-ID: agm005663129 · 空间群: C2/c (#15)

基础信息

化学式
SnGe2S3
Alex-ID
agm005663129
元素数
3
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
296.50
ų
晶胞参数 a
5.7511
Å
晶胞参数 b
8.7706
Å
晶胞参数 c
9.3144
Å
α 角
135.35
°
β 角
108.01
°
γ 角
90.01
°

组成

元素组成(原子分数)
组成信息
化学式
SnGe2S3
Sn
2.00 · 16.7%
Ge
4.00 · 33.3%
S
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.1315
eV/atom
形成能
-0.5245
eV/atom
校正后总能量
-57.5341
eV
原始总能量
-53.5533
eV

电子结构

间接带隙
0.5341
eV
直接带隙
0.5952
eV
费米能级态密度
-0.1496
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_881_spg15

分解产物

SnGeS3 Ge

计算时间

2023-08-29 23:20:05.634077

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: agm005663129).

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 agm005663129
data_agm005663129
_cell_length_a     5.75109
_cell_length_b     8.77057
_cell_length_c     9.31442
_cell_angle_alpha  135.35137
_cell_angle_beta   108.00623
_cell_angle_gamma  90.00566
_cell_volume       296.49790
_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
  Sn1 Sn 0.74118 0.25072 0.00023 1.00000
  Sn2 Sn 0.25882 0.74928 0.99977 1.00000
  Ge1 Ge 0.61082 0.31844 0.69480 1.00000
  Ge2 Ge 0.08533 0.82066 0.69750 1.00000
  Ge3 Ge 0.91467 0.17934 0.30250 1.00000
  Ge4 Ge 0.38918 0.68156 0.30520 1.00000
  S1 S 0.71381 0.74894 0.99954 1.00000
  S2 S 0.28619 0.25106 0.00046 1.00000
  S3 S 0.64942 0.77428 0.62603 1.00000
  S4 S 0.02427 0.72671 0.37593 1.00000
  S5 S 0.97573 0.27329 0.62407 1.00000
  S6 S 0.35058 0.22572 0.37397 1.00000
获取直接链接