Navigation

HEAS Data Platform · Materials Science Database

MgMn(FeO2)2

Alexandria ALEX

Alex-ID: agm004853992 · Space group: C2/m (#12)

Basic Information

Formula
MgMn(FeO2)2
Alex-ID
agm004853992
Elements
4
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
169.69
ų
Cell a
6.2193
Å
Cell b
6.2509
Å
Cell c
6.1944
Å
α angle
120.17
°
β angle
119.98
°
γ angle
90.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgMn(FeO2)2
Mg
2.00 · 12.5%
Mn
2.00 · 12.5%
Fe
4.00 · 25.0%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0077
eV/atom
Formation energy
-2.0791
eV/atom
Corrected total energy
-128.3104
eV
Raw total energy
-108.3984
eV

Electronic Structure

Indirect band gap
0.7078
eV
Direct band gap
0.7078
eV
DOS at Fermi level
-0.0215
Total magnetisation
26.0000
μB

Additional Information

Prototype ID

ABC2D4_272_spg15

Decomposition

MgFe2O3 MnO

Computed at

2023-01-28 02:23:26.699873

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: agm004853992).

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 agm004853992
data_agm004853992
_cell_length_a     6.21930
_cell_length_b     6.25088
_cell_length_c     6.19444
_cell_angle_alpha  120.16568
_cell_angle_beta   119.98037
_cell_angle_gamma  90.14608
_cell_volume       169.68560
_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 1.00000 0.50000 0.00000 1.00000
  Mg2 Mg 1.00000 0.50000 0.50000 1.00000
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  Mn2 Mn 1.00000 0.00000 1.00000 1.00000
  Fe1 Fe 0.50000 0.00000 0.00000 1.00000
  Fe2 Fe 0.50000 0.00000 0.50000 1.00000
  Fe3 Fe 1.00000 0.00000 0.50000 1.00000
  Fe4 Fe 0.50000 0.50000 0.00000 1.00000
  O1 O 0.24363 0.72866 0.98659 1.00000
  O2 O 0.74152 0.24294 0.49216 1.00000
  O3 O 0.25848 0.75706 0.50784 1.00000
  O4 O 0.75637 0.27134 0.01341 1.00000
  O5 O 0.76594 0.75077 0.01540 1.00000
  O6 O 0.75786 0.74156 0.50216 1.00000
  O7 O 0.24214 0.25844 0.49784 1.00000
  O8 O 0.23406 0.24923 0.98460 1.00000
Get direct link