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HRhS2

Alexandria ALEX

Alex-ID: agm003078298 · 空间群: Pnma (#62)

基础信息

化学式
HRhS2
Alex-ID
agm003078298
元素数
3
位点数
16
空间群
Pnma (#62)
晶系
orthorhombic
体积
281.10
ų
晶胞参数 a
7.3179
Å
晶胞参数 b
3.4839
Å
晶胞参数 c
11.0256
Å
α 角
90.00
°
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
HRhS2
H
4.00 · 25.0%
S
8.00 · 50.0%
Rh
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.1703
eV/atom
形成能
-0.5607
eV/atom
校正后总能量
-84.3548
eV
原始总能量
-79.0471
eV

电子结构

间接带隙
0.7420
eV
直接带隙
0.8083
eV
费米能级态密度
-0.3883
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_8123_spg62

分解产物

Rh2S3 H3RhS3

计算时间

2023-03-28 19:41:17.170140

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: agm003078298).

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 agm003078298
data_agm003078298
_cell_length_a     7.31790
_cell_length_b     3.48395
_cell_length_c     11.02564
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       281.10078
_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 0.05387 0.25000 0.64963 1.00000
  H2 H 0.44613 0.75000 0.14963 1.00000
  H3 H 0.94613 0.75000 0.35037 1.00000
  H4 H 0.55387 0.25000 0.85037 1.00000
  S1 S 0.67581 0.25000 0.50372 1.00000
  S2 S 0.82419 0.75000 0.00372 1.00000
  S3 S 0.32419 0.75000 0.49628 1.00000
  S4 S 0.17581 0.25000 0.99628 1.00000
  S5 S 0.44068 0.25000 0.75273 1.00000
  S6 S 0.05932 0.75000 0.25273 1.00000
  S7 S 0.55932 0.75000 0.24727 1.00000
  S8 S 0.94068 0.25000 0.74727 1.00000
  Rh1 Rh 0.42821 0.25000 0.37247 1.00000
  Rh2 Rh 0.07179 0.75000 0.87247 1.00000
  Rh3 Rh 0.57179 0.75000 0.62753 1.00000
  Rh4 Rh 0.92821 0.25000 0.12753 1.00000
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