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Er2FeRu3

Alexandria ALEX

Alex-ID: agm005681902 · 空间群: P6_3/mmc (#194)

Alexandria Database API

基础信息

化学式
Er2FeRu3
Alex-ID
agm005681902
元素数
3
位点数
12
空间群
P6_3/mmc (#194)
晶系
hexagonal
体积
207.10
ų
晶胞参数 a
5.3165
Å
晶胞参数 b
5.3165
Å
晶胞参数 c
8.4606
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
Er2FeRu3
Er
4.00 · 33.3%
Fe
2.00 · 16.7%
Ru
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0106
eV/atom
形成能
-0.3059
eV/atom
校正后总能量
-94.5024
eV
原始总能量
-94.5024
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0054
eV
费米能级态密度
9.9867
总磁矩
3.1608
μB

其他信息

原型 ID

AB2C3_9_spg194

分解产物

Er2FeRu3

计算时间

2023-08-17 18:44:48.211869

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: agm005681902).

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 agm005681902
data_agm005681902
_cell_length_a     5.31645
_cell_length_b     5.31646
_cell_length_c     8.46064
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       207.09913
_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 0.66667 0.33333 0.43370 1.00000
  Er2 Er 0.33333 0.66667 0.56630 1.00000
  Er3 Er 0.33333 0.66667 0.93370 1.00000
  Er4 Er 0.66667 0.33333 0.06630 1.00000
  Fe1 Fe 0.00000 0.00000 0.50000 1.00000
  Fe2 Fe 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.16995 0.33989 0.25000 1.00000
  Ru2 Ru 0.33989 0.16995 0.75000 1.00000
  Ru3 Ru 0.83005 0.66011 0.75000 1.00000
  Ru4 Ru 0.16995 0.83005 0.25000 1.00000
  Ru5 Ru 0.83005 0.16995 0.75000 1.00000
  Ru6 Ru 0.66011 0.83005 0.25000 1.00000
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