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HoEr(MgRh2)2

Alexandria ALEX

Alex-ID: agm040468850 · 空间群: R-3m (#166)

基础信息

化学式
HoEr(MgRh2)2
Alex-ID
agm040468850
元素数
4
位点数
8
空间群
R-3m (#166)
晶系
trigonal
体积
139.37
ų
晶胞参数 a
8.0056
Å
晶胞参数 b
8.0056
Å
晶胞参数 c
8.0056
Å
α 角
33.52
°
β 角
33.52
°
γ 角
33.52
°

组成

元素组成(原子分数)
组成信息
化学式
HoEr(MgRh2)2
Ho
1.00 · 12.5%
Er
1.00 · 12.5%
Mg
2.00 · 25.0%
Rh
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0145
eV/atom
形成能
-0.7443
eV/atom
校正后总能量
-47.6909
eV
原始总能量
-47.6909
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0286
eV
费米能级态密度
4.2400
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_898_spg12

分解产物

HoMgRh2 ErMgRh2

计算时间

2024-11-15 06:20:05.847807

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: agm040468850).

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 agm040468850
data_agm040468850
_cell_length_a     8.00560
_cell_length_b     8.00560
_cell_length_c     8.00560
_cell_angle_alpha  33.52169
_cell_angle_beta   33.52169
_cell_angle_gamma  33.52169
_cell_volume       139.37193
_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
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Mg1 Mg 0.75020 0.75020 0.75020 1.00000
  Mg2 Mg 0.24980 0.24980 0.24980 1.00000
  Rh1 Rh 0.37504 0.37504 0.37504 1.00000
  Rh2 Rh 0.87468 0.87468 0.87468 1.00000
  Rh3 Rh 0.12532 0.12532 0.12532 1.00000
  Rh4 Rh 0.62496 0.62496 0.62496 1.00000
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