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Rh(S4I3)2

Alexandria ALEX

Alex-ID: agm072870892 · 空间群: P-1 (#2)

基础信息

化学式
Rh(S4I3)2
Alex-ID
agm072870892
元素数
3
位点数
15
空间群
P-1 (#2)
晶系
triclinic
体积
604.21
ų
晶胞参数 a
8.7591
Å
晶胞参数 b
10.4874
Å
晶胞参数 c
7.0784
Å
α 角
79.23
°
β 角
97.27
°
γ 角
74.34
°

组成

元素组成(原子分数)
组成信息
化学式
Rh(S4I3)2
Rh
1.00 · 6.7%
S
8.00 · 53.3%
I
6.00 · 40.0%

能量与稳定性

凸包上方能量
0.0902
eV/atom
形成能
-0.3183
eV/atom
校正后总能量
-54.4461
eV
原始总能量
-49.1384
eV

电子结构

间接带隙
0.0072
eV
直接带隙
0.0072
eV
费米能级态密度
4.2079
总磁矩
0.9271
μB

其他信息

原型 ID

AB6C8_836_spg2

分解产物

Rh3S8 S5I3 I

计算时间

2024-10-12 14:33:24.800180

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: agm072870892).

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 agm072870892
data_agm072870892
_cell_length_a     8.75914
_cell_length_b     10.48736
_cell_length_c     7.07844
_cell_angle_alpha  79.22596
_cell_angle_beta   97.26598
_cell_angle_gamma  74.34298
_cell_volume       604.20856
_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
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  S1 S 0.14378 0.83656 0.85277 1.00000
  S2 S 0.85622 0.16344 0.14723 1.00000
  S3 S 0.62965 0.14173 0.15271 1.00000
  S4 S 0.40408 0.46385 0.04664 1.00000
  S5 S 0.52734 0.29854 0.27479 1.00000
  S6 S 0.37035 0.85827 0.84729 1.00000
  S7 S 0.59592 0.53615 0.95336 1.00000
  S8 S 0.47266 0.70146 0.72521 1.00000
  I1 I 0.79467 0.66558 0.18826 1.00000
  I2 I 0.98377 0.19954 0.69126 1.00000
  I3 I 0.25965 0.99253 0.26084 1.00000
  I4 I 0.20533 0.33442 0.81174 1.00000
  I5 I 0.01623 0.80046 0.30874 1.00000
  I6 I 0.74035 0.00747 0.73916 1.00000
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