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HEAS Data Platform · Materials Science Database

Mg4Fe3O7

Alexandria ALEX

Alex-ID: agm009603885 · Space group: Immm (#71)

Basic Information

Formula
Mg4Fe3O7
Alex-ID
agm009603885
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
141.38
ų
Cell a
11.0481
Å
Cell b
11.0481
Å
Cell c
11.0481
Å
α angle
163.97
°
β angle
157.67
°
γ angle
27.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg4Fe3O7
Mg
4.00 · 28.6%
Fe
3.00 · 21.4%
O
7.00 · 50.0%

Energy & Stability

Energy above hull
0.0146
eV/atom
Formation energy
-2.4485
eV/atom
Corrected total energy
-100.7533
eV
Raw total energy
-87.6382
eV

Electronic Structure

Indirect band gap
1.8035
eV
Direct band gap
2.1804
eV
DOS at Fermi level
0.0000
Total magnetisation
11.9785
μB

Additional Information

Prototype ID

A3B4C7_6_spg71

Decomposition

MgFe2O3 MgO

Computed at

2024-10-25 17:25:42.648016

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: agm009603885).

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 agm009603885
data_agm009603885
_cell_length_a     11.04808
_cell_length_b     11.04808
_cell_length_c     11.04808
_cell_angle_alpha  163.97303
_cell_angle_beta   157.67379
_cell_angle_gamma  27.60441
_cell_volume       141.38040
_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 0.71520 0.71520 0.00000 1.00000
  Mg2 Mg 0.57042 0.57042 0.00000 1.00000
  Mg3 Mg 0.42958 0.42958 0.00000 1.00000
  Mg4 Mg 0.28480 0.28480 0.00000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.14340 0.14340 0.00000 1.00000
  Fe3 Fe 0.85660 0.85660 0.00000 1.00000
  O1 O 0.07069 0.57069 0.50000 1.00000
  O2 O 0.92931 0.42931 0.50000 1.00000
  O3 O 0.78225 0.28225 0.50000 1.00000
  O4 O 0.21775 0.71775 0.50000 1.00000
  O5 O 0.50000 0.00000 0.50000 1.00000
  O6 O 0.64254 0.14254 0.50000 1.00000
  O7 O 0.35746 0.85746 0.50000 1.00000
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