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MnCoO3

Alexandria ALEX

Alex-ID: agm005270634 · Space group: C2/m (#12)

Basic Information

Formula
MnCoO3
Alex-ID
agm005270634
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
106.22
ų
Cell a
5.6434
Å
Cell b
5.6434
Å
Cell c
6.8683
Å
α angle
73.49
°
β angle
73.49
°
γ angle
30.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCoO3
Mn
2.00 · 20.0%
Co
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0991
eV/atom
Formation energy
-1.5814
eV/atom
Corrected total energy
-78.1504
eV
Raw total energy
-66.8270
eV

Electronic Structure

Indirect band gap
0.1277
eV
Direct band gap
0.2120
eV
DOS at Fermi level
1.1083
Total magnetisation
11.9942
μB

Additional Information

Prototype ID

ABC3_6500_spg12

Decomposition

Mn2O3 MnO2 Co3O4

Computed at

2023-04-21 08:28:05.264134

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: agm005270634).

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 agm005270634
data_agm005270634
_cell_length_a     5.64343
_cell_length_b     5.64343
_cell_length_c     6.86828
_cell_angle_alpha  73.49395
_cell_angle_beta   73.49395
_cell_angle_gamma  30.53863
_cell_volume       106.21792
_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 0.84468 0.84468 0.82515 1.00000
  Mn2 Mn 0.15532 0.15532 0.17485 1.00000
  Co1 Co 0.64054 0.64054 0.64671 1.00000
  Co2 Co 0.35946 0.35946 0.35329 1.00000
  O1 O 0.54078 0.54078 0.20042 1.00000
  O2 O 0.84210 0.84210 0.55018 1.00000
  O3 O 0.21078 0.21078 0.86873 1.00000
  O4 O 0.45922 0.45922 0.79958 1.00000
  O5 O 0.15790 0.15790 0.44982 1.00000
  O6 O 0.78922 0.78922 0.13127 1.00000
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