Navigation

HEAS Data Platform · Materials Science Database

MgFe3

Alexandria ALEX

Alex-ID: agm005493726 · Space group: Cmcm (#63)

Basic Information

Formula
MgFe3
Alex-ID
agm005493726
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
111.54
ų
Cell a
5.1060
Å
Cell b
5.1060
Å
Cell c
4.3365
Å
α angle
90.00
°
β angle
90.00
°
γ angle
99.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgFe3
Mg
2.00 · 25.0%
Fe
6.00 · 75.0%

Energy & Stability

Energy above hull
0.4711
eV/atom
Formation energy
0.4711
eV/atom
Corrected total energy
-50.1965
eV
Raw total energy
-50.1965
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0110
eV
DOS at Fermi level
8.6967
Total magnetisation
12.8331
μB

Additional Information

Prototype ID

AB3_1838_spg63

Decomposition

Fe Mg

Computed at

2023-03-19 01:56:28.255744

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: agm005493726).

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 agm005493726
data_agm005493726
_cell_length_a     5.10602
_cell_length_b     5.10602
_cell_length_c     4.33652
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  99.40749
_cell_volume       111.53864
_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 0.41559 0.58441 0.25000 1.00000
  Mg2 Mg 0.58441 0.41559 0.75000 1.00000
  Fe1 Fe 0.92199 0.07801 0.75000 1.00000
  Fe2 Fe 0.07801 0.92199 0.25000 1.00000
  Fe3 Fe 0.07774 0.59177 0.75000 1.00000
  Fe4 Fe 0.92226 0.40823 0.25000 1.00000
  Fe5 Fe 0.40823 0.92226 0.75000 1.00000
  Fe6 Fe 0.59177 0.07774 0.25000 1.00000
Get direct link