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Y(AlFe2)4

Alexandria ALEX

Alex-ID: agm003213622 · 空间群: I4/mmm (#139)

基础信息

化学式
Y(AlFe2)4
Alex-ID
agm003213622
元素数
3
位点数
13
空间群
I4/mmm (#139)
晶系
tetragonal
体积
177.94
ų
晶胞参数 a
6.4913
Å
晶胞参数 b
6.4913
Å
晶胞参数 c
6.4913
Å
α 角
98.31
°
β 角
98.31
°
γ 角
135.30
°

组成

元素组成(原子分数)
组成信息
化学式
Y(AlFe2)4
Y
1.00 · 7.7%
Al
4.00 · 30.8%
Fe
8.00 · 61.5%

能量与稳定性

凸包上方能量
0.0544
eV/atom
形成能
-0.2257
eV/atom
校正后总能量
-92.0815
eV
原始总能量
-92.0815
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
10.5633
总磁矩
15.3806
μB

其他信息

原型 ID

AB4C8_2_spg139

分解产物

AlFe4 Y(AlFe)6 YAlFe4

计算时间

2021-12-04 18:12:38.910928

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: agm003213622).

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 agm003213622
data_agm003213622
_cell_length_a     6.49131
_cell_length_b     6.49131
_cell_length_c     6.49131
_cell_angle_alpha  98.31315
_cell_angle_beta   98.31315
_cell_angle_gamma  135.30275
_cell_volume       177.93605
_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 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.34510 0.00000 0.34510 1.00000
  Al2 Al 0.65490 0.00000 0.65490 1.00000
  Al3 Al 0.00000 0.34510 0.34510 1.00000
  Al4 Al 0.00000 0.65490 0.65490 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  Fe2 Fe 0.00000 0.00000 0.50000 1.00000
  Fe3 Fe 0.00000 0.50000 0.00000 1.00000
  Fe4 Fe 0.50000 0.00000 0.00000 1.00000
  Fe5 Fe 0.26869 0.50000 0.76869 1.00000
  Fe6 Fe 0.73131 0.50000 0.23131 1.00000
  Fe7 Fe 0.50000 0.26869 0.76869 1.00000
  Fe8 Fe 0.50000 0.73131 0.23131 1.00000
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