导航

HEAS Data Platform · 材料科学计算数据库

Mn(AlFe)3

Alexandria ALEX

Alex-ID: agm005993545 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
Mn(AlFe)3
Alex-ID
agm005993545
元素数
3
位点数
14
空间群
Cmmm (#65)
晶系
orthorhombic
体积
185.78
ų
晶胞参数 a
5.8493
Å
晶胞参数 b
5.8493
Å
晶胞参数 c
5.4319
Å
α 角
90.00
°
β 角
90.00
°
γ 角
91.57
°

组成

元素组成（原子分数）
组成信息
化学式
Mn(AlFe)3
Mn
2.00 · 14.3%
Al
6.00 · 42.9%
Fe
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.2417
eV/atom
形成能
-0.0477
eV/atom
校正后总能量
-92.2557
eV
原始总能量
-92.2557
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0143
eV
费米能级态密度
10.4637
总磁矩
15.7834
μB

其他信息

原型 ID

AB3C3_607_spg12

分解产物

Mn2Al2Fe AlFe AlFe4

计算时间

2023-08-07 18:02:06.534344

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: agm005993545).

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 agm005993545
data_agm005993545
_cell_length_a     5.84930
_cell_length_b     5.84930
_cell_length_c     5.43186
_cell_angle_alpha  89.99968
_cell_angle_beta   89.99969
_cell_angle_gamma  91.57269
_cell_volume       185.77726
_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 0.33062 0.33062 0.99999 1.00000
  Mn2 Mn 0.66938 0.66938 0.00001 1.00000
  Al1 Al 0.00001 0.00001 0.74928 1.00000
  Al2 Al 0.50000 0.00000 0.25035 1.00000
  Al3 Al 0.00000 0.50000 0.25035 1.00000
  Al4 Al 0.50000 1.00000 0.74965 1.00000
  Al5 Al 1.00000 0.50000 0.74965 1.00000
  Al6 Al 0.99999 0.99999 0.25072 1.00000
  Fe1 Fe 0.33046 0.33046 0.50000 1.00000
  Fe2 Fe 0.26229 0.73771 0.50000 1.00000
  Fe3 Fe 0.73771 0.26229 0.50000 1.00000
  Fe4 Fe 0.25162 0.74838 0.00000 1.00000
  Fe5 Fe 0.74838 0.25162 1.00000 1.00000
  Fe6 Fe 0.66954 0.66954 0.50000 1.00000
获取直接链接