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H5(RhS)2

Alexandria ALEX

Alex-ID: agm007016029 · 空间群: P-1 (#2)

基础信息

化学式
H5(RhS)2
Alex-ID
agm007016029
元素数
3
位点数
9
空间群
P-1 (#2)
晶系
triclinic
体积
99.65
ų
晶胞参数 a
3.0582
Å
晶胞参数 b
3.4786
Å
晶胞参数 c
9.4799
Å
α 角
86.43
°
β 角
98.10
°
γ 角
90.04
°

组成

元素组成(原子分数)
组成信息
化学式
H5(RhS)2
H
5.00 · 55.6%
Rh
2.00 · 22.2%
S
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.1070
eV/atom
形成能
-0.2730
eV/atom
校正后总能量
-41.6136
eV
原始总能量
-40.2867
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
2.4317
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C5_721_spg65

分解产物

H3S Rh3S4 H8Rh3

计算时间

2024-03-05 13:19:16.579327

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: agm007016029).

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 agm007016029
data_agm007016029
_cell_length_a     3.05816
_cell_length_b     3.47860
_cell_length_c     9.47989
_cell_angle_alpha  86.42561
_cell_angle_beta   98.09713
_cell_angle_gamma  90.03882
_cell_volume       99.64513
_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 0.44115 0.53048 0.85830 1.00000
  H2 H 0.55886 0.46954 0.14168 1.00000
  H3 H 0.16401 0.26997 0.37946 1.00000
  H4 H 0.83600 0.72998 0.62055 1.00000
  H5 H 0.00001 0.00002 1.00000 1.00000
  Rh1 Rh 0.56194 0.96969 0.14578 1.00000
  Rh2 Rh 0.43805 0.03032 0.85422 1.00000
  S1 S 0.13954 0.91537 0.32252 1.00000
  S2 S 0.86045 0.08463 0.67748 1.00000
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