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MgMn2O4

Alexandria ALEX

Alex-ID: agm005226132 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
MgMn2O4
Alex-ID
agm005226132
Elements
3
Sites
28
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
314.34
ų
Cell a
10.3197
Å
Cell b
5.0893
Å
Cell c
5.9985
Å
α angle
86.17
°
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
0.1757
eV/atom
Formation energy
-2.1507
eV/atom
Corrected total energy
-219.2853
eV
Raw total energy
-194.6019
eV

Electronic Structure

Indirect band gap
0.6602
eV
Direct band gap
0.8164
eV
DOS at Fermi level
-0.1756
Total magnetisation
28.0031
μB

Additional Information

Prototype ID

AB2C4_51_spg1

Decomposition

MgMn2O4

Computed at

2023-05-12 01:30:56.939737

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: agm005226132).

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 agm005226132
data_agm005226132
_cell_length_a     10.31969
_cell_length_b     5.08926
_cell_length_c     5.99850
_cell_angle_alpha  86.17004
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       314.33511
_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 0.25000 0.85825 0.75725 1.00000
  Mg2 Mg 0.75000 0.14175 0.24275 1.00000
  Mg3 Mg 0.75000 0.49280 0.70939 1.00000
  Mg4 Mg 0.25000 0.50720 0.29061 1.00000
  Mn1 Mn 0.51693 0.51122 0.25031 1.00000
  Mn2 Mn 0.98307 0.51122 0.25031 1.00000
  Mn3 Mn 0.48307 0.48878 0.74969 1.00000
  Mn4 Mn 0.01693 0.48878 0.74969 1.00000
  Mn5 Mn 0.50000 0.00000 0.50000 1.00000
  Mn6 Mn 0.00000 0.00000 0.00000 1.00000
  Mn7 Mn 0.50000 0.00000 0.00000 1.00000
  Mn8 Mn 0.00000 0.00000 0.50000 1.00000
  O1 O 0.60341 0.85677 0.24853 1.00000
  O2 O 0.89659 0.85677 0.24853 1.00000
  O3 O 0.39659 0.14323 0.75147 1.00000
  O4 O 0.10341 0.14323 0.75147 1.00000
  O5 O 0.40047 0.21605 0.27746 1.00000
  O6 O 0.09953 0.21605 0.27746 1.00000
  O7 O 0.59953 0.78395 0.72254 1.00000
  O8 O 0.90047 0.78395 0.72254 1.00000
  O9 O 0.37898 0.68303 0.52772 1.00000
  O10 O 0.11177 0.68342 0.03243 1.00000
  O11 O 0.61177 0.31658 0.96757 1.00000
  O12 O 0.87898 0.31697 0.47228 1.00000
  O13 O 0.62102 0.31697 0.47228 1.00000
  O14 O 0.88823 0.31658 0.96757 1.00000
  O15 O 0.38823 0.68342 0.03243 1.00000
  O16 O 0.12102 0.68303 0.52772 1.00000
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