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Mg5Rh3

Alexandria ALEX

Alex-ID: agm005535124 · 空间群: I4/mmm (#139)

基础信息

化学式
Mg5Rh3
Alex-ID
agm005535124
元素数
2
位点数
8
空间群
I4/mmm (#139)
晶系
tetragonal
体积
130.29
ų
晶胞参数 a
4.5015
Å
晶胞参数 b
4.5015
Å
晶胞参数 c
7.1757
Å
α 角
108.31
°
β 角
108.31
°
γ 角
89.91
°

组成

元素组成(原子分数)
组成信息
化学式
Mg5Rh3
Mg
5.00 · 62.5%
Rh
3.00 · 37.5%

能量与稳定性

凸包上方能量
0.0217
eV/atom
形成能
-0.4241
eV/atom
校正后总能量
-33.4198
eV
原始总能量
-33.4198
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
2.2288
总磁矩
0.0000
μB

其他信息

原型 ID

A3B5_39_spg71

分解产物

Mg2Rh Mg7Rh5

计算时间

2023-05-27 23:49:58.294173

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: agm005535124).

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 agm005535124
data_agm005535124
_cell_length_a     4.50149
_cell_length_b     4.50150
_cell_length_c     7.17574
_cell_angle_alpha  108.31098
_cell_angle_beta   108.31099
_cell_angle_gamma  89.90614
_cell_volume       130.29081
_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
  Mg1 Mg 0.63615 0.13615 0.27231 1.00000
  Mg2 Mg 0.00000 0.00000 0.00000 1.00000
  Mg3 Mg 0.36385 0.86385 0.72769 1.00000
  Mg4 Mg 0.13615 0.63615 0.27231 1.00000
  Mg5 Mg 0.86385 0.36385 0.72769 1.00000
  Rh1 Rh 0.75218 0.75218 0.50436 1.00000
  Rh2 Rh 0.50000 0.50000 0.00000 1.00000
  Rh3 Rh 0.24782 0.24782 0.49564 1.00000
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