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ErFeRu

Alexandria ALEX

Alex-ID: agm003200311 · 空间群: Imma (#74)

基础信息

化学式
ErFeRu
Alex-ID
agm003200311
元素数
3
位点数
6
空间群
Imma (#74)
晶系
orthorhombic
体积
100.76
ų
晶胞参数 a
5.2191
Å
晶胞参数 b
5.2191
Å
晶胞参数 c
5.2191
Å
α 角
121.45
°
β 角
118.10
°
γ 角
90.42
°

组成

元素组成(原子分数)
组成信息
化学式
ErFeRu
Er
2.00 · 33.3%
Fe
2.00 · 33.3%
Ru
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.2686
eV/atom
校正后总能量
-46.2146
eV
原始总能量
-46.2146
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0058
eV
费米能级态密度
5.6935
总磁矩
4.3494
μB

其他信息

原型 ID

ABC_63_spg74

分解产物

ErFeRu

计算时间

2021-12-03 01:12:15.495672

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: agm003200311).

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 agm003200311
data_agm003200311
_cell_length_a     5.21911
_cell_length_b     5.21911
_cell_length_c     5.21911
_cell_angle_alpha  121.44653
_cell_angle_beta   118.10226
_cell_angle_gamma  90.41544
_cell_volume       100.75830
_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
  Er1 Er 0.37499 0.12499 0.25000 1.00000
  Er2 Er 0.62501 0.87501 0.75000 1.00000
  Fe1 Fe 0.00000 0.50000 0.00000 1.00000
  Fe2 Fe 0.00000 0.00000 0.50000 1.00000
  Ru1 Ru 0.50000 0.50000 0.00000 1.00000
  Ru2 Ru 0.00000 0.50000 0.50000 1.00000
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