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MgFe3

Alexandria ALEX

Alex-ID: agm005488726 · Space group: Pmmn (#59)

Basic Information

Formula
MgFe3
Alex-ID
agm005488726
Elements
2
Sites
8
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
107.83
ų
Cell a
4.2250
Å
Cell b
4.8409
Å
Cell c
5.2723
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

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

Energy & Stability

Energy above hull
0.1898
eV/atom
Formation energy
0.1898
eV/atom
Corrected total energy
-52.4468
eV
Raw total energy
-52.4468
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
5.9716
Total magnetisation
14.5329
μB

Additional Information

Prototype ID

AB3_4_spg59

Decomposition

Fe Mg

Computed at

2023-03-19 01:47:39.947049

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: agm005488726).

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 agm005488726
data_agm005488726
_cell_length_a     4.22504
_cell_length_b     4.84087
_cell_length_c     5.27230
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       107.83362
_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 0.00000 0.63788 0.00000 1.00000
  Mg2 Mg 0.50000 0.36212 0.50000 1.00000
  Fe1 Fe 0.50000 0.28169 0.00000 1.00000
  Fe2 Fe 0.00000 0.71831 0.50000 1.00000
  Fe3 Fe 0.00000 0.14441 0.23556 1.00000
  Fe4 Fe 0.00000 0.14441 0.76444 1.00000
  Fe5 Fe 0.50000 0.85559 0.73556 1.00000
  Fe6 Fe 0.50000 0.85559 0.26444 1.00000
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