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MgFe2

Alexandria ALEX

Alex-ID: agm005478724 · Space group: I4/mcm (#140)

Basic Information

Formula
MgFe2
Alex-ID
agm005478724
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
87.71
ų
Cell a
4.8699
Å
Cell b
4.8699
Å
Cell c
4.8699
Å
α angle
105.80
°
β angle
105.80
°
γ angle
117.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgFe2
Mg
2.00 · 33.3%
Fe
4.00 · 66.7%

Energy & Stability

Energy above hull
0.6638
eV/atom
Formation energy
0.6638
eV/atom
Corrected total energy
-33.0570
eV
Raw total energy
-33.0570
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8831
Total magnetisation
9.4825
μB

Additional Information

Prototype ID

AB2_815_spg72

Decomposition

Fe Mg

Computed at

2023-03-21 12:03:01.295214

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: agm005478724).

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 agm005478724
data_agm005478724
_cell_length_a     4.86987
_cell_length_b     4.86987
_cell_length_c     4.86987
_cell_angle_alpha  105.80201
_cell_angle_beta   105.80201
_cell_angle_gamma  117.08887
_cell_volume       87.71253
_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 0.25000 0.25000 0.00000 1.00000
  Mg2 Mg 0.75000 0.75000 0.00000 1.00000
  Fe1 Fe 0.86508 0.36508 0.23015 1.00000
  Fe2 Fe 0.13492 0.63492 0.76985 1.00000
  Fe3 Fe 0.36508 0.13492 0.50000 1.00000
  Fe4 Fe 0.63492 0.86508 0.50000 1.00000
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