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Mn2Al3Fe2

Alexandria ALEX

Alex-ID: agm008940468 · 空间群: R-3m (#166)

基础信息

化学式
Mn2Al3Fe2
Alex-ID
agm008940468
元素数
3
位点数
7
空间群
R-3m (#166)
晶系
trigonal
体积
87.44
ų
晶胞参数 a
4.1037
Å
晶胞参数 b
4.1037
Å
晶胞参数 c
6.4459
Å
α 角
71.39
°
β 角
71.39
°
γ 角
60.06
°

组成

元素组成(原子分数)
组成信息
化学式
Mn2Al3Fe2
Mn
2.00 · 28.6%
Al
3.00 · 42.9%
Fe
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.1480
eV/atom
形成能
-0.1423
eV/atom
校正后总能量
-47.4975
eV
原始总能量
-47.4975
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0006
eV
费米能级态密度
5.4427
总磁矩
6.8594
μB

其他信息

原型 ID

A2B2C3_21_spg12

分解产物

Mn2Al2Fe AlFe

计算时间

2024-06-24 11:54:18.544328

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: agm008940468).

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 agm008940468
data_agm008940468
_cell_length_a     4.10369
_cell_length_b     4.10369
_cell_length_c     6.44593
_cell_angle_alpha  71.38768
_cell_angle_beta   71.38768
_cell_angle_gamma  60.05620
_cell_volume       87.43671
_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 0.92243 0.92243 0.23266 1.00000
  Mn2 Mn 0.07757 0.07757 0.76734 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  Al2 Al 0.64180 0.64180 0.07454 1.00000
  Al3 Al 0.35820 0.35820 0.92546 1.00000
  Fe1 Fe 0.78119 0.78119 0.65674 1.00000
  Fe2 Fe 0.21881 0.21881 0.34326 1.00000
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