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HS2

Alexandria ALEX

Alex-ID: agm006988744 · 空间群: P1 (#1)

基础信息

化学式
HS2
Alex-ID
agm006988744
元素数
2
位点数
6
空间群
P1 (#1)
晶系
triclinic
体积
155.87
ų
晶胞参数 a
4.7724
Å
晶胞参数 b
6.7808
Å
晶胞参数 c
5.7500
Å
α 角
73.20
°
β 角
61.05
°
γ 角
82.11
°

组成

元素组成(原子分数)
组成信息
化学式
HS2
H
2.00 · 33.3%
S
4.00 · 66.7%

能量与稳定性

凸包上方能量
0.0082
eV/atom
形成能
-0.5199
eV/atom
校正后总能量
-26.1085
eV
原始总能量
-23.4547
eV

电子结构

间接带隙
2.8798
eV
直接带隙
3.0192
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2_824_spg2

分解产物

H2S H2S5

计算时间

2025-04-16 11:11:44

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: agm006988744).

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 agm006988744
data_agm006988744
_cell_length_a     4.77241
_cell_length_b     6.78077
_cell_length_c     5.75001
_cell_angle_alpha  73.20261
_cell_angle_beta   61.04742
_cell_angle_gamma  82.10688
_cell_volume       155.87068
_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 0.34049 0.18326 0.61606 1.00000
  H2 H 0.62058 0.65443 0.12987 1.00000
  S1 S 0.01744 0.76145 0.28069 1.00000
  S2 S 0.02477 0.18864 0.79732 1.00000
  S3 S 0.06929 0.07911 0.15112 1.00000
  S4 S 0.42743 0.63311 0.02495 1.00000
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