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MgMn2O4

Alexandria ALEX

Alex-ID: agm005277329 · Space group: Pbcm (#57)

Alexandria Database API

Basic Information

Formula
MgMn2O4
Alex-ID
agm005277329
Elements
3
Sites
28
Space group
Pbcm (#57)
Crystal system
orthorhombic
Volume
286.99
ų
Cell a
3.0095
Å
Cell b
9.6247
Å
Cell c
9.9081
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgMn2O4
Mg
4.00 · 14.3%
Mn
8.00 · 28.6%
O
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0586
eV/atom
Formation energy
-2.2678
eV/atom
Corrected total energy
-222.5647
eV
Raw total energy
-197.8812
eV

Electronic Structure

Indirect band gap
0.8470
eV
Direct band gap
1.0637
eV
DOS at Fermi level
-0.0477
Total magnetisation
32.0000
μB

Additional Information

Prototype ID

AB2C4_489_spg57

Decomposition

MgMn2O4

Computed at

2023-05-11 23:59:30.657993

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: agm005277329).

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 agm005277329
data_agm005277329
_cell_length_a     3.00947
_cell_length_b     9.62475
_cell_length_c     9.90807
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       286.99136
_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 0.31780 0.75000 0.64568 1.00000
  Mg2 Mg 0.31780 0.25000 0.85432 1.00000
  Mg3 Mg 0.68220 0.75000 0.14568 1.00000
  Mg4 Mg 0.68220 0.25000 0.35432 1.00000
  Mn1 Mn 0.79053 0.57096 0.88463 1.00000
  Mn2 Mn 0.79053 0.07096 0.61537 1.00000
  Mn3 Mn 0.20947 0.07096 0.11537 1.00000
  Mn4 Mn 0.79053 0.42904 0.61537 1.00000
  Mn5 Mn 0.20947 0.42904 0.11537 1.00000
  Mn6 Mn 0.79053 0.92904 0.88463 1.00000
  Mn7 Mn 0.20947 0.92904 0.38463 1.00000
  Mn8 Mn 0.20947 0.57096 0.38463 1.00000
  O1 O 0.20845 0.88517 0.03142 1.00000
  O2 O 0.79155 0.11483 0.96858 1.00000
  O3 O 0.36553 0.00000 0.75000 1.00000
  O4 O 0.79155 0.88517 0.53142 1.00000
  O5 O 0.79155 0.61483 0.53142 1.00000
  O6 O 0.81353 0.25000 0.70786 1.00000
  O7 O 0.20845 0.11483 0.46858 1.00000
  O8 O 0.18647 0.25000 0.20786 1.00000
  O9 O 0.36553 0.50000 0.75000 1.00000
  O10 O 0.63447 0.00000 0.25000 1.00000
  O11 O 0.20845 0.61483 0.03142 1.00000
  O12 O 0.18647 0.75000 0.29214 1.00000
  O13 O 0.81353 0.75000 0.79214 1.00000
  O14 O 0.63447 0.50000 0.25000 1.00000
  O15 O 0.20845 0.38517 0.46858 1.00000
  O16 O 0.79155 0.38517 0.96858 1.00000
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