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MgFeO2

Alexandria ALEX

Alex-ID: agm032123615 · Space group: I4_1/amd (#141)

Basic Information

Formula
MgFeO2
Alex-ID
agm032123615
Elements
3
Sites
16
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
162.76
ų
Cell a
6.0868
Å
Cell b
6.0868
Å
Cell c
6.0868
Å
α angle
118.56
°
β angle
118.56
°
γ angle
92.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgFeO2
Mg
4.00 · 25.0%
Fe
4.00 · 25.0%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0019
eV/atom
Formation energy
-2.3620
eV/atom
Corrected total energy
-117.6871
eV
Raw total energy
-101.1367
eV

Electronic Structure

Indirect band gap
2.1632
eV
Direct band gap
2.1825
eV
DOS at Fermi level
0.0000
Total magnetisation
16.0000
μB

Additional Information

Prototype ID

ABC2_112_spg227

Decomposition

MgFe2O3 MgO

Computed at

2024-09-22 15:39:10.792539

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: agm032123615).

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 agm032123615
data_agm032123615
_cell_length_a     6.08685
_cell_length_b     6.08685
_cell_length_c     6.08685
_cell_angle_alpha  118.56084
_cell_angle_beta   118.56084
_cell_angle_gamma  92.51131
_cell_volume       162.76350
_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 0.87500 0.62500 0.75000 1.00000
  Mg2 Mg 0.37500 0.12500 0.25000 1.00000
  Mg3 Mg 0.87500 0.12500 0.25000 1.00000
  Mg4 Mg 0.87500 0.12500 0.75000 1.00000
  Fe1 Fe 0.37500 0.62500 0.25000 1.00000
  Fe2 Fe 0.37500 0.62500 0.75000 1.00000
  Fe3 Fe 0.37500 0.12500 0.75000 1.00000
  Fe4 Fe 0.87500 0.62500 0.25000 1.00000
  O1 O 0.12698 0.89080 0.76383 1.00000
  O2 O 0.10920 0.87302 0.23617 1.00000
  O3 O 0.64080 0.37698 0.26383 1.00000
  O4 O 0.62302 0.35920 0.73617 1.00000
  O5 O 0.63685 0.87302 0.76383 1.00000
  O6 O 0.12698 0.36315 0.23617 1.00000
  O7 O 0.62302 0.88685 0.26383 1.00000
  O8 O 0.11315 0.37698 0.73617 1.00000
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