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Se2S6O

Alexandria ALEX

Alex-ID: agm005669190 · 空间群: P1 (#1)

基础信息

化学式
Se2S6O
Alex-ID
agm005669190
元素数
3
位点数
9
空间群
P1 (#1)
晶系
triclinic
体积
288.70
ų
晶胞参数 a
9.0062
Å
晶胞参数 b
10.7525
Å
晶胞参数 c
6.6485
Å
α 角
61.66
°
β 角
126.14
°
γ 角
146.25
°

组成

元素组成(原子分数)
组成信息
化学式
Se2S6O
Se
2.00 · 22.2%
S
6.00 · 66.7%
O
1.00 · 11.1%

能量与稳定性

凸包上方能量
0.1729
eV/atom
形成能
-0.5088
eV/atom
校正后总能量
-41.2829
eV
原始总能量
-36.5998
eV

电子结构

间接带隙
1.4199
eV
直接带隙
1.4430
eV
费米能级态密度
-0.0002
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_3081_spg1

分解产物

SeS7 SO2 Se

计算时间

2023-07-09 07:31:12.838831

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: agm005669190).

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 agm005669190
data_agm005669190
_cell_length_a     9.00623
_cell_length_b     10.75255
_cell_length_c     6.64849
_cell_angle_alpha  61.66098
_cell_angle_beta   126.14039
_cell_angle_gamma  146.24932
_cell_volume       288.69634
_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
  Se1 Se 0.45140 0.22111 0.47116 1.00000
  Se2 Se 0.53622 0.81199 0.51287 1.00000
  S1 S 0.11629 0.05597 0.58263 1.00000
  S2 S 0.93925 0.61755 0.03160 1.00000
  S3 S 0.80100 0.34143 0.26939 1.00000
  S4 S 0.29710 0.73369 0.10782 1.00000
  S5 S 0.96490 0.86706 0.33986 1.00000
  S6 S 0.11713 0.50496 0.60275 1.00000
  O1 O 0.77671 0.84623 0.08186 1.00000
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