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Mn5CoO12

Alexandria ALEX

Alex-ID: agm003221663 · Space group: C2/m (#12)

Basic Information

Formula
Mn5CoO12
Alex-ID
agm003221663
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
223.44
ų
Cell a
5.0466
Å
Cell b
5.0499
Å
Cell c
10.1215
Å
α angle
89.98
°
β angle
89.96
°
γ angle
60.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn5CoO12
Mn
5.00 · 27.8%
Co
1.00 · 5.6%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0285
eV/atom
Formation energy
-1.6607
eV/atom
Corrected total energy
-142.3628
eV
Raw total energy
-123.6570
eV

Electronic Structure

Indirect band gap
1.4236
eV
Direct band gap
1.5949
eV
DOS at Fermi level
-0.0002
Total magnetisation
15.9834
μB

Additional Information

Prototype ID

AB5C12_2_spg12

Decomposition

CoO8 MnO2 Co3O4

Computed at

2021-12-16 00:32:11.521056

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: agm003221663).

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 agm003221663
data_agm003221663
_cell_length_a     5.04657
_cell_length_b     5.04990
_cell_length_c     10.12153
_cell_angle_alpha  89.98122
_cell_angle_beta   89.96240
_cell_angle_gamma  60.02181
_cell_volume       223.43531
_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
  Mn1 Mn 0.16663 0.66673 0.50000 1.00000
  Mn2 Mn 0.66667 0.66666 0.00000 1.00000
  Mn3 Mn 0.33333 0.33334 1.00000 1.00000
  Mn4 Mn 0.83337 0.33327 0.50000 1.00000
  Mn5 Mn 0.50000 0.00000 0.50000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  O1 O 0.99996 0.67170 0.09361 1.00000
  O2 O 0.32834 0.67170 0.90639 1.00000
  O3 O 0.16686 0.33339 0.40470 1.00000
  O4 O 0.50025 0.66661 0.40470 1.00000
  O5 O 0.49975 0.33339 0.59530 1.00000
  O6 O 0.16654 1.00000 0.59522 1.00000
  O7 O 0.83314 0.66661 0.59530 1.00000
  O8 O 0.67166 0.32830 0.09361 1.00000
  O9 O 0.32821 0.00000 0.09359 1.00000
  O10 O 0.00004 0.32830 0.90639 1.00000
  O11 O 0.67179 1.00000 0.90641 1.00000
  O12 O 0.83346 0.00000 0.40478 1.00000
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