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Sb4SeS3I4

Alexandria ALEX

Alex-ID: agm020719676 · 空间群: Pm (#6)

基础信息

化学式
Sb4SeS3I4
Alex-ID
agm020719676
元素数
4
位点数
12
空间群
Pm (#6)
晶系
monoclinic
体积
414.28
ų
晶胞参数 a
4.1277
Å
晶胞参数 b
9.0577
Å
晶胞参数 c
11.0807
Å
α 角
89.87
°
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
Sb4SeS3I4
Sb
4.00 · 33.3%
Se
1.00 · 8.3%
S
3.00 · 25.0%
I
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0035
eV/atom
形成能
-0.4735
eV/atom
校正后总能量
-44.2451
eV
原始总能量
-42.2547
eV

电子结构

间接带隙
1.4808
eV
直接带隙
1.5838
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4D4_8_spg6

分解产物

SbSI SbSeI

计算时间

2024-11-09 02:09:33.882700

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: agm020719676).

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 agm020719676
data_agm020719676
_cell_length_a     4.12772
_cell_length_b     9.05767
_cell_length_c     11.08067
_cell_angle_alpha  89.86903
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       414.27771
_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
  Sb1 Sb 0.00000 0.40126 0.62728 1.00000
  Sb2 Sb 0.00000 0.90479 0.87549 1.00000
  Sb3 Sb 0.50000 0.59339 0.37152 1.00000
  Sb4 Sb 0.50000 0.09653 0.12239 1.00000
  Se1 Se 0.00000 0.67000 0.53509 1.00000
  S1 S 0.00000 0.15458 0.96874 1.00000
  S2 S 0.50000 0.34640 0.47244 1.00000
  S3 S 0.50000 0.84593 0.02840 1.00000
  I1 I 0.00000 0.96509 0.30551 1.00000
  I2 I 0.00000 0.45615 0.18987 1.00000
  I3 I 0.50000 0.03665 0.69118 1.00000
  I4 I 0.50000 0.52924 0.81207 1.00000
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