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Mg(Fe2O3)4

Alexandria ALEX

Alex-ID: agm005279249 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Mg(Fe2O3)4
Alex-ID
agm005279249
Elements
3
Sites
21
Space group
P1 (#1)
Crystal system
triclinic
Volume
230.07
ų
Cell a
5.3280
Å
Cell b
5.7675
Å
Cell c
7.5895
Å
α angle
81.29
°
β angle
87.67
°
γ angle
86.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(Fe2O3)4
Mg
1.00 · 4.8%
Fe
8.00 · 38.1%
O
12.00 · 57.1%

Energy & Stability

Energy above hull
0.1012
eV/atom
Formation energy
-1.8157
eV/atom
Corrected total energy
-166.9246
eV
Raw total energy
-136.6331
eV

Electronic Structure

Indirect band gap
0.6441
eV
Direct band gap
0.6769
eV
DOS at Fermi level
-0.1620
Total magnetisation
35.9999
μB

Additional Information

Prototype ID

AB8C12_15_spg1

Decomposition

Fe3O4 Fe2O3 MgO

Computed at

2023-05-08 19:51:33.597004

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: agm005279249).

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 agm005279249
data_agm005279249
_cell_length_a     5.32800
_cell_length_b     5.76751
_cell_length_c     7.58950
_cell_angle_alpha  81.29235
_cell_angle_beta   87.67266
_cell_angle_gamma  86.92200
_cell_volume       230.07491
_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 0.25326 0.74591 0.24902 1.00000
  Fe1 Fe 0.73424 0.53450 0.90400 1.00000
  Fe2 Fe 0.76297 0.93924 0.58573 1.00000
  Fe3 Fe 0.75971 0.54017 0.40240 1.00000
  Fe4 Fe 0.74769 0.94196 0.08622 1.00000
  Fe5 Fe 0.22183 0.39060 0.07581 1.00000
  Fe6 Fe 0.29795 0.13018 0.42012 1.00000
  Fe7 Fe 0.23982 0.66425 0.69273 1.00000
  Fe8 Fe 0.25330 0.05415 0.87154 1.00000
  O1 O 0.59068 0.60367 0.15718 1.00000
  O2 O 0.91019 0.87368 0.32426 1.00000
  O3 O 0.87316 0.58935 0.64963 1.00000
  O4 O 0.60984 0.88726 0.83994 1.00000
  O5 O 0.41074 0.40191 0.85506 1.00000
  O6 O 0.09663 0.03394 0.63537 1.00000
  O7 O 0.10544 0.41474 0.31811 1.00000
  O8 O 0.39228 0.07781 0.15656 1.00000
  O9 O 0.06817 0.70923 0.99380 1.00000
  O10 O 0.59899 0.24491 0.49135 1.00000
  O11 O 0.92280 0.22937 0.98681 1.00000
  O12 O 0.45031 0.78069 0.47401 1.00000
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