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U4RhS8

Alexandria ALEX

Alex-ID: agm097948976 · 空间群: Cm (#8)

基础信息

化学式
U4RhS8
Alex-ID
agm097948976
元素数
3
位点数
13
空间群
Cm (#8)
晶系
monoclinic
体积
285.12
ų
晶胞参数 a
5.3775
Å
晶胞参数 b
8.3050
Å
晶胞参数 c
8.2771
Å
α 角
119.89
°
β 角
90.01
°
γ 角
66.67
°

组成

元素组成(原子分数)
组成信息
化学式
U4RhS8
U
4.00 · 30.8%
Rh
1.00 · 7.7%
S
8.00 · 61.5%

能量与稳定性

凸包上方能量
0.0923
eV/atom
形成能
-1.6420
eV/atom
校正后总能量
-106.8701
eV
原始总能量
-101.5624
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0031
eV
费米能级态密度
24.0646
总磁矩
4.4404
μB

其他信息

原型 ID

AB4C8_204_spg12

分解产物

U2S3 U6Rh2S15 URh3

计算时间

2025-06-19 17:48:11

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: agm097948976).

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 agm097948976
data_agm097948976
_cell_length_a     5.37755
_cell_length_b     8.30498
_cell_length_c     8.27705
_cell_angle_alpha  119.88810
_cell_angle_beta   90.00524
_cell_angle_gamma  66.67289
_cell_volume       285.12142
_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
  U1 U 0.88913 0.03730 0.03636 1.00000
  U2 U 0.88917 0.03730 0.53939 1.00000
  U3 U 0.13090 0.45297 0.99571 1.00000
  U4 U 0.12369 0.46075 0.49961 1.00000
  Rh1 Rh 0.39125 0.03895 0.78872 1.00000
  S1 S 0.70745 0.32642 0.43242 1.00000
  S2 S 0.70462 0.33405 0.93625 1.00000
  S3 S 0.82103 0.68344 0.36083 1.00000
  S4 S 0.82100 0.68345 0.86104 1.00000
  S5 S 0.31991 0.16451 0.12008 1.00000
  S6 S 0.31995 0.16450 0.58291 1.00000
  S7 S 0.19203 0.80968 0.17408 1.00000
  S8 S 0.18985 0.80668 0.67260 1.00000
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