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Er2Fe3Co

Alexandria ALEX

Alex-ID: agm002336728 · 空间群: P6_3/mmc (#194)

Alexandria Database API

基础信息

化学式
Er2Fe3Co
Alex-ID
agm002336728
元素数
3
位点数
12
空间群
P6_3/mmc (#194)
晶系
hexagonal
体积
187.87
ų
晶胞参数 a
5.0990
Å
晶胞参数 b
5.0990
Å
晶胞参数 c
8.3435
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
Er2Fe3Co
Co
2.00 · 16.7%
Fe
6.00 · 50.0%
Er
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0230
eV/atom
形成能
-0.1503
eV/atom
校正后总能量
-85.0783
eV
原始总能量
-85.0783
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0002
eV
费米能级态密度
10.5407
总磁矩
12.5872
μB

其他信息

原型 ID

AB2C3_9_spg194

分解产物

Er2Fe3Co

计算时间

2019-02-26 10:17:29

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: agm002336728).

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 agm002336728
data_agm002336728
_cell_length_a     5.09905
_cell_length_b     5.09905
_cell_length_c     8.34354
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00257
_cell_volume       187.86572
_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
  Co1 Co 0.00000 0.00000 0.50000 1.00000
  Co2 Co 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.16672 0.83328 0.75000 1.00000
  Fe2 Fe 0.83328 0.66650 0.25000 1.00000
  Fe3 Fe 0.33350 0.16672 0.25000 1.00000
  Fe4 Fe 0.66650 0.83328 0.75000 1.00000
  Fe5 Fe 0.16672 0.33350 0.75000 1.00000
  Fe6 Fe 0.83328 0.16672 0.25000 1.00000
  Er1 Er 0.66666 0.33334 0.93801 1.00000
  Er2 Er 0.33334 0.66666 0.43801 1.00000
  Er3 Er 0.66666 0.33334 0.56199 1.00000
  Er4 Er 0.33334 0.66666 0.06199 1.00000
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