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MnAl2Fe5

Alexandria ALEX

Alex-ID: agm005879976 · 空间群: Immm (#71)

基础信息

化学式
MnAl2Fe5
Alex-ID
agm005879976
元素数
3
位点数
8
空间群
Immm (#71)
晶系
orthorhombic
体积
99.73
ų
晶胞参数 a
2.5326
Å
晶胞参数 b
6.4554
Å
晶胞参数 c
6.4554
Å
α 角
77.52
°
β 角
78.69
°
γ 角
78.69
°

组成

元素组成(原子分数)
组成信息
化学式
MnAl2Fe5
Mn
1.00 · 12.5%
Al
2.00 · 25.0%
Fe
5.00 · 62.5%

能量与稳定性

凸包上方能量
0.2032
eV/atom
形成能
0.0021
eV/atom
校正后总能量
-58.9575
eV
原始总能量
-58.9575
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0040
eV
费米能级态密度
6.8738
总磁矩
14.0341
μB

其他信息

原型 ID

AB2C5_188_spg71

分解产物

Mn2Al2Fe Mn2Al AlFe4

计算时间

2023-08-21 16:28:55

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: agm005879976).

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 agm005879976
data_agm005879976
_cell_length_a     2.53263
_cell_length_b     6.45537
_cell_length_c     6.45537
_cell_angle_alpha  77.51636
_cell_angle_beta   78.68722
_cell_angle_gamma  78.68721
_cell_volume       99.73030
_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
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.74300 0.75700 0.75700 1.00000
  Al2 Al 0.25700 0.24300 0.24300 1.00000
  Fe1 Fe 0.00000 0.50000 0.50000 1.00000
  Fe2 Fe 0.62479 0.60939 0.14102 1.00000
  Fe3 Fe 0.37521 0.39061 0.85898 1.00000
  Fe4 Fe 0.37521 0.85898 0.39061 1.00000
  Fe5 Fe 0.62479 0.14102 0.60939 1.00000
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