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HRhS2

Alexandria ALEX

Alex-ID: agm003078286 · 空间群: P2_1/c (#14)

基础信息

化学式
HRhS2
Alex-ID
agm003078286
元素数
3
位点数
16
空间群
P2_1/c (#14)
晶系
monoclinic
体积
247.76
ų
晶胞参数 a
13.1182
Å
晶胞参数 b
5.0708
Å
晶胞参数 c
6.4783
Å
α 角
90.00
°
β 角
144.90
°
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
0.3926
eV/atom
形成能
-0.3383
eV/atom
校正后总能量
-80.7975
eV
原始总能量
-75.4898
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0627
eV
费米能级态密度
1.1637
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_1703_spg14

分解产物

Rh2S3 H3RhS3

计算时间

2015-08-11 20:21:22

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: agm003078286).

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 agm003078286
data_agm003078286
_cell_length_a     13.11820
_cell_length_b     5.07078
_cell_length_c     6.47826
_cell_angle_alpha  90.00000
_cell_angle_beta   144.90463
_cell_angle_gamma  90.00000
_cell_volume       247.75869
_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 0.68399 0.07575 0.64640 1.00000
  H2 H 0.31601 0.92425 0.35360 1.00000
  H3 H 0.81601 0.57575 0.85360 1.00000
  H4 H 0.18399 0.42425 0.14640 1.00000
  S1 S 0.87574 0.13167 0.61757 1.00000
  S2 S 0.12426 0.86833 0.38243 1.00000
  S3 S 0.62426 0.63167 0.88243 1.00000
  S4 S 0.37574 0.36834 0.11757 1.00000
  S5 S 0.11185 0.76098 0.66521 1.00000
  S6 S 0.88815 0.23902 0.33479 1.00000
  S7 S 0.38815 0.26098 0.83479 1.00000
  S8 S 0.61185 0.73902 0.16521 1.00000
  Rh1 Rh 0.17168 0.13112 0.97573 1.00000
  Rh2 Rh 0.82832 0.86888 0.02427 1.00000
  Rh3 Rh 0.32832 0.63112 0.52427 1.00000
  Rh4 Rh 0.67168 0.36888 0.47573 1.00000
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