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MgHgRh

Alexandria ALEX

Alex-ID: agm005685144 · 空间群: Imma (#74)

基础信息

化学式
MgHgRh
Alex-ID
agm005685144
元素数
3
位点数
6
空间群
Imma (#74)
晶系
orthorhombic
体积
125.29
ų
晶胞参数 a
5.4704
Å
晶胞参数 b
5.4704
Å
晶胞参数 c
5.4704
Å
α 角
104.86
°
β 角
110.12
°
γ 角
113.54
°

组成

元素组成(原子分数)
组成信息
化学式
MgHgRh
Mg
2.00 · 33.3%
Hg
2.00 · 33.3%
Rh
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0804
eV/atom
形成能
-0.2346
eV/atom
校正后总能量
-20.0216
eV
原始总能量
-20.0216
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0069
eV
费米能级态密度
2.2298
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_7522_spg74

分解产物

Mg5HgRh4 MgRh3 Hg

计算时间

2023-06-17 19:57:20.891152

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: agm005685144).

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 agm005685144
data_agm005685144
_cell_length_a     5.47039
_cell_length_b     5.47039
_cell_length_c     5.47039
_cell_angle_alpha  104.86405
_cell_angle_beta   110.12302
_cell_angle_gamma  113.54297
_cell_volume       125.29176
_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 0.49930 0.62193 0.62123 1.00000
  Mg2 Mg 0.50070 0.12193 0.12263 1.00000
  Hg1 Hg 0.00059 0.12325 0.62384 1.00000
  Hg2 Hg 0.99941 0.62325 0.12266 1.00000
  Rh1 Rh 1.00000 0.62273 0.62273 1.00000
  Rh2 Rh 0.50000 0.12273 0.62273 1.00000
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