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HEAS Data Platform · Materials Science Database

MgMn5O8

Alexandria ALEX

Alex-ID: agm003680486 · Space group: F-43m (#216)

Basic Information

Formula
MgMn5O8
Alex-ID
agm003680486
Elements
3
Sites
14
Space group
F-43m (#216)
Crystal system
cubic
Volume
149.55
ų
Cell a
5.9580
Å
Cell b
5.9580
Å
Cell c
5.9580
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgMn5O8
Mg
1.00 · 7.1%
Mn
5.00 · 35.7%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.3201
eV/atom
Formation energy
-1.8628
eV/atom
Corrected total energy
-113.1875
eV
Raw total energy
-99.1649
eV

Electronic Structure

Indirect band gap
1.3798
eV
Direct band gap
1.4377
eV
DOS at Fermi level
-0.0009
Total magnetisation
13.0001
μB

Additional Information

Prototype ID

AB5C8_44_spg216

Decomposition

MgMn2O4 Mn3O4

Computed at

2022-04-10 13:55:01.370772

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: agm003680486).

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 agm003680486
data_agm003680486
_cell_length_a     5.95804
_cell_length_b     5.95804
_cell_length_c     5.95804
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       149.55308
_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 0.25000 0.25000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.62472 0.62472 0.12585 1.00000
  Mn3 Mn 0.62472 0.62472 0.62472 1.00000
  Mn4 Mn 0.12585 0.62472 0.62472 1.00000
  Mn5 Mn 0.62472 0.12585 0.62472 1.00000
  O1 O 0.38668 0.83997 0.38668 1.00000
  O2 O 0.83997 0.38668 0.38668 1.00000
  O3 O 0.38668 0.38668 0.38668 1.00000
  O4 O 0.38668 0.38668 0.83997 1.00000
  O5 O 0.86083 0.86083 0.41751 1.00000
  O6 O 0.41751 0.86083 0.86083 1.00000
  O7 O 0.86083 0.86083 0.86083 1.00000
  O8 O 0.86083 0.41751 0.86083 1.00000
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