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MgCrFeO4

Alexandria ALEX

Alex-ID: agm005263252 · Space group: Imma (#74)

Basic Information

Formula
MgCrFeO4
Alex-ID
agm005263252
Elements
4
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
152.19
ų
Cell a
5.9612
Å
Cell b
5.9612
Å
Cell c
5.9612
Å
α angle
118.86
°
β angle
118.94
°
γ angle
91.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgCrFeO4
Mg
2.00 · 14.3%
Cr
2.00 · 14.3%
Fe
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1196
eV/atom
Formation energy
-2.2791
eV/atom
Corrected total energy
-110.9347
eV
Raw total energy
-95.8244
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1666
eV
DOS at Fermi level
0.9710
Total magnetisation
12.0000
μB

Additional Information

Prototype ID

ABCD4_651_spg74

Decomposition

MgCr2O4 Fe2O3 MgO

Computed at

2023-05-06 19:06:23.466933

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: agm005263252).

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 agm005263252
data_agm005263252
_cell_length_a     5.96118
_cell_length_b     5.96118
_cell_length_c     5.96118
_cell_angle_alpha  118.85682
_cell_angle_beta   118.94499
_cell_angle_gamma  91.91449
_cell_volume       152.18587
_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 0.12959 0.87959 0.25000 1.00000
  Mg2 Mg 0.87041 0.12041 0.75000 1.00000
  Cr1 Cr 0.50000 0.50000 0.00000 1.00000
  Cr2 Cr 0.00000 0.50000 0.50000 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  Fe2 Fe 0.50000 0.00000 0.00000 1.00000
  O1 O 0.26505 0.73982 0.97478 1.00000
  O2 O 0.26505 0.29027 0.52522 1.00000
  O3 O 0.25977 0.74285 0.51692 1.00000
  O4 O 0.72592 0.74285 0.98308 1.00000
  O5 O 0.73495 0.26018 0.02522 1.00000
  O6 O 0.73495 0.70973 0.47478 1.00000
  O7 O 0.74023 0.25715 0.48308 1.00000
  O8 O 0.27408 0.25715 0.01692 1.00000
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