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Re5Rh3

Alexandria ALEX

Alex-ID: agm005490918 · 空间群: I4/mmm (#139)

基础信息

化学式
Re5Rh3
Alex-ID
agm005490918
元素数
2
位点数
8
空间群
I4/mmm (#139)
晶系
tetragonal
体积
116.85
ų
晶胞参数 a
8.2953
Å
晶胞参数 b
8.2953
Å
晶胞参数 c
8.2953
Å
α 角
153.07
°
β 角
153.07
°
γ 角
38.45
°

组成

元素组成(原子分数)
组成信息
化学式
Re5Rh3
Re
5.00 · 62.5%
Rh
3.00 · 37.5%

能量与稳定性

凸包上方能量
0.1156
eV/atom
形成能
-0.0515
eV/atom
校正后总能量
-84.7065
eV
原始总能量
-84.7065
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
6.5379
总磁矩
0.0000
μB

其他信息

原型 ID

A3B5_14_spg119

分解产物

Re3Rh ReRh

计算时间

2023-03-20 10:23:13.344424

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: agm005490918).

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 agm005490918
data_agm005490918
_cell_length_a     8.29527
_cell_length_b     8.29527
_cell_length_c     8.29527
_cell_angle_alpha  153.07478
_cell_angle_beta   153.07478
_cell_angle_gamma  38.44581
_cell_volume       116.85365
_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
  Re1 Re 0.62429 0.12429 0.50000 1.00000
  Re2 Re 0.50000 0.50000 0.00000 1.00000
  Re3 Re 0.37571 0.87571 0.50000 1.00000
  Re4 Re 0.12429 0.62429 0.50000 1.00000
  Re5 Re 0.87571 0.37571 0.50000 1.00000
  Rh1 Rh 0.24899 0.24899 0.00000 1.00000
  Rh2 Rh 0.00000 0.00000 0.00000 1.00000
  Rh3 Rh 0.75101 0.75101 0.00000 1.00000
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