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H4S3I2

Alexandria ALEX

Alex-ID: agm005664529 · 空间群: C2/c (#15)

基础信息

化学式
H4S3I2
Alex-ID
agm005664529
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
563.91
ų
晶胞参数 a
11.6051
Å
晶胞参数 b
11.6051
Å
晶胞参数 c
4.3627
Å
α 角
100.49
°
β 角
100.49
°
γ 角
81.38
°

组成

元素组成(原子分数)
组成信息
化学式
H4S3I2
H
8.00 · 44.4%
S
6.00 · 33.3%
I
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.2165
eV/atom
形成能
-0.1648
eV/atom
校正后总能量
-59.8500
eV
原始总能量
-55.8693
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.4500
eV
费米能级态密度
5.7587
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_1047_spg15

分解产物

H2S H2S5 I

计算时间

2023-07-03 14:45:26.450241

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: agm005664529).

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 agm005664529
data_agm005664529
_cell_length_a     11.60505
_cell_length_b     11.60505
_cell_length_c     4.36266
_cell_angle_alpha  100.49185
_cell_angle_beta   100.49185
_cell_angle_gamma  81.37613
_cell_volume       563.90855
_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
  H1 H 0.80783 0.67761 0.26912 1.00000
  H2 H 0.32239 0.19217 0.23088 1.00000
  H3 H 0.19217 0.32239 0.73088 1.00000
  H4 H 0.67761 0.80783 0.76912 1.00000
  H5 H 0.41573 0.96218 0.65301 1.00000
  H6 H 0.03782 0.58427 0.84699 1.00000
  H7 H 0.58427 0.03782 0.34699 1.00000
  H8 H 0.96218 0.41573 0.15301 1.00000
  S1 S 0.79125 0.83379 0.83579 1.00000
  S2 S 0.16621 0.20875 0.66421 1.00000
  S3 S 0.20875 0.16621 0.16421 1.00000
  S4 S 0.83379 0.79125 0.33579 1.00000
  S5 S 0.52312 0.47688 0.25000 1.00000
  S6 S 0.47688 0.52312 0.75000 1.00000
  I1 I 0.43066 0.82273 0.69231 1.00000
  I2 I 0.17727 0.56934 0.80769 1.00000
  I3 I 0.56934 0.17727 0.30769 1.00000
  I4 I 0.82273 0.43066 0.19231 1.00000
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