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YEr3Fe2

Alexandria ALEX

Alex-ID: agm014684458 · 空间群: C2/m (#12)

基础信息

化学式
YEr3Fe2
Alex-ID
agm014684458
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
292.45
ų
晶胞参数 a
3.6299
Å
晶胞参数 b
8.3333
Å
晶胞参数 c
10.3575
Å
α 角
74.53
°
β 角
79.91
°
γ 角
77.45
°

组成

元素组成(原子分数)
组成信息
化学式
YEr3Fe2
Y
2.00 · 16.7%
Er
6.00 · 50.0%
Fe
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0397
eV/atom
形成能
-0.0252
eV/atom
校正后总能量
-74.4567
eV
原始总能量
-74.4567
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0029
eV
费米能级态密度
14.5628
总磁矩
5.2609
μB

其他信息

原型 ID

AB2C3_1134_spg12

分解产物

Er3Fe Y5Er ErFe2

计算时间

2025-04-15 05:53:22

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: agm014684458).

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 agm014684458
data_agm014684458
_cell_length_a     3.62990
_cell_length_b     8.33329
_cell_length_c     10.35751
_cell_angle_alpha  74.53185
_cell_angle_beta   79.90950
_cell_angle_gamma  77.45262
_cell_volume       292.44564
_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
  Y1 Y 0.84648 0.57035 0.73664 1.00000
  Y2 Y 0.15352 0.42965 0.26336 1.00000
  Er1 Er 0.15494 0.92889 0.76134 1.00000
  Er2 Er 0.84506 0.07111 0.23866 1.00000
  Er3 Er 0.42186 0.22290 0.93246 1.00000
  Er4 Er 0.57814 0.77710 0.06754 1.00000
  Er5 Er 0.57817 0.27405 0.57031 1.00000
  Er6 Er 0.42183 0.72595 0.42969 1.00000
  Fe1 Fe 0.23396 0.57549 0.95700 1.00000
  Fe2 Fe 0.76604 0.42451 0.04300 1.00000
  Fe3 Fe 0.76554 0.92551 0.54303 1.00000
  Fe4 Fe 0.23446 0.07449 0.45697 1.00000
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