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U8Rh3

Alexandria ALEX

Alex-ID: agm053940887 · 空间群: P-1 (#2)

基础信息

化学式
U8Rh3
Alex-ID
agm053940887
元素数
2
位点数
11
空间群
P-1 (#2)
晶系
triclinic
体积
211.45
ų
晶胞参数 a
5.0171
Å
晶胞参数 b
5.3597
Å
晶胞参数 c
7.9928
Å
α 角
93.29
°
β 角
81.80
°
γ 角
95.78
°

组成

元素组成(原子分数)
组成信息
化学式
U8Rh3
U
8.00 · 72.7%
Rh
3.00 · 27.3%

能量与稳定性

凸包上方能量
0.1324
eV/atom
形成能
-0.2001
eV/atom
校正后总能量
-114.5610
eV
原始总能量
-114.5610
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
25.2146
总磁矩
0.0014
μB

其他信息

原型 ID

A3B8_327_spg2

分解产物

URh U

计算时间

2024-10-02 06:23:28.101522

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: agm053940887).

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 agm053940887
data_agm053940887
_cell_length_a     5.01711
_cell_length_b     5.35970
_cell_length_c     7.99277
_cell_angle_alpha  93.29106
_cell_angle_beta   81.80128
_cell_angle_gamma  95.77956
_cell_volume       211.44692
_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 0.64228 0.54074 0.81795 1.00000
  U2 U 0.28433 0.88741 0.36286 1.00000
  U3 U 0.20651 0.32740 0.54435 1.00000
  U4 U 0.92492 0.74631 0.06033 1.00000
  U5 U 0.79349 0.67260 0.45565 1.00000
  U6 U 0.71567 0.11259 0.63714 1.00000
  U7 U 0.35772 0.45926 0.18205 1.00000
  U8 U 0.07508 0.25369 0.93967 1.00000
  Rh1 Rh 0.21106 0.78745 0.72144 1.00000
  Rh2 Rh 0.78894 0.21255 0.27856 1.00000
  Rh3 Rh 0.50000 0.00000 0.00000 1.00000
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