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Mn2Al3Fe2

Alexandria ALEX

Alex-ID: agm008940468 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Mn2Al3Fe2
Alex-ID
agm008940468
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
87.44
ų
Cell a
4.1037
Å
Cell b
4.1037
Å
Cell c
6.4459
Å
α angle
71.39
°
β angle
71.39
°
γ angle
60.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Al3Fe2
Mn
2.00 · 28.6%
Al
3.00 · 42.9%
Fe
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1480
eV/atom
Formation energy
-0.1423
eV/atom
Corrected total energy
-47.4975
eV
Raw total energy
-47.4975
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
5.4427
Total magnetisation
6.8594
μB

Additional Information

Prototype ID

A2B2C3_21_spg12

Decomposition

Mn2Al2Fe AlFe

Computed at

2024-06-24 11:54:18.544328

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm008940468).

Reference

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}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# 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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