Navigation

HEAS Data Platform · Materials Science Database

Mg2Fe3

Alexandria ALEX

Alex-ID: agm005409345 · Space group: R-3m (#166)

Basic Information

Formula
Mg2Fe3
Alex-ID
agm005409345
Elements
2
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
74.51
ų
Cell a
10.9867
Å
Cell b
10.9867
Å
Cell c
10.9867
Å
α angle
14.71
°
β angle
14.71
°
γ angle
14.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Fe3
Mg
2.00 · 40.0%
Fe
3.00 · 60.0%

Energy & Stability

Energy above hull
0.3163
eV/atom
Formation energy
0.3163
eV/atom
Corrected total energy
-26.9955
eV
Raw total energy
-26.9955
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0076
Total magnetisation
7.5451
μB

Additional Information

Prototype ID

A2B3_74_spg166

Decomposition

Fe Mg

Computed at

2023-03-17 17:19:20.657099

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: agm005409345).

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 agm005409345
data_agm005409345
_cell_length_a     10.98666
_cell_length_b     10.98666
_cell_length_c     10.98666
_cell_angle_alpha  14.71478
_cell_angle_beta   14.71478
_cell_angle_gamma  14.71478
_cell_volume       74.50761
_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
  Mg1 Mg 0.40236 0.40236 0.40236 1.00000
  Mg2 Mg 0.59764 0.59764 0.59764 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.80662 0.80662 0.80662 1.00000
  Fe3 Fe 0.19338 0.19338 0.19338 1.00000
Get direct link