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Mg3Mn2FeO6

Alexandria ALEX

Alex-ID: agm033973092 · Space group: C2/m (#12)

Basic Information

Formula
Mg3Mn2FeO6
Alex-ID
agm033973092
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
124.78
ų
Cell a
6.9009
Å
Cell b
6.9009
Å
Cell c
6.1854
Å
α angle
76.55
°
β angle
76.55
°
γ angle
25.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3Mn2FeO6
Mg
3.00 · 25.0%
Mn
2.00 · 16.7%
Fe
1.00 · 8.3%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0072
eV/atom
Formation energy
-2.4505
eV/atom
Corrected total energy
-90.7407
eV
Raw total energy
-80.4323
eV

Electronic Structure

Indirect band gap
1.8608
eV
Direct band gap
2.1660
eV
DOS at Fermi level
0.0000
Total magnetisation
13.9948
μB

Additional Information

Prototype ID

AB2C3D6_401_spg1

Decomposition

MgFe2O3 MnO MgO

Computed at

2024-08-24 23:55:28.200861

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: agm033973092).

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 agm033973092
data_agm033973092
_cell_length_a     6.90090
_cell_length_b     6.90090
_cell_length_c     6.18539
_cell_angle_alpha  76.54723
_cell_angle_beta   76.54723
_cell_angle_gamma  25.86218
_cell_volume       124.77670
_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 0.50000 0.50000 0.50000 1.00000
  Mg2 Mg 0.83349 0.83349 0.83253 1.00000
  Mg3 Mg 0.16651 0.16651 0.16747 1.00000
  Mn1 Mn 0.83487 0.83487 0.33135 1.00000
  Mn2 Mn 0.16513 0.16513 0.66865 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  O1 O 0.33205 0.33205 0.07137 1.00000
  O2 O 0.66351 0.66351 0.40879 1.00000
  O3 O 0.66795 0.66795 0.92863 1.00000
  O4 O 0.99563 0.99563 0.74508 1.00000
  O5 O 0.00437 0.00437 0.25492 1.00000
  O6 O 0.33649 0.33649 0.59121 1.00000
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