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Mn3CoO6

Alexandria ALEX

Alex-ID: agm003571010 · Space group: R-3 (#148)

Basic Information

Formula
Mn3CoO6
Alex-ID
agm003571010
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
206.79
ų
Cell a
5.9206
Å
Cell b
5.9206
Å
Cell c
5.9206
Å
α angle
92.76
°
β angle
92.76
°
γ angle
92.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3CoO6
Mn
6.00 · 30.0%
Co
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0728
eV/atom
Formation energy
-1.7727
eV/atom
Corrected total energy
-164.2167
eV
Raw total energy
-141.9561
eV

Electronic Structure

Indirect band gap
0.2744
eV
Direct band gap
0.4393
eV
DOS at Fermi level
0.5864
Total magnetisation
24.0000
μB

Additional Information

Prototype ID

AB3C6_430_spg148

Decomposition

Mn2O3 MnO2 Co3O4

Computed at

2022-03-31 19:21:35.792105

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: agm003571010).

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 agm003571010
data_agm003571010
_cell_length_a     5.92061
_cell_length_b     5.92061
_cell_length_c     5.92061
_cell_angle_alpha  92.76028
_cell_angle_beta   92.76028
_cell_angle_gamma  92.76028
_cell_volume       206.79233
_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 0.42622 0.93953 0.74103 1.00000
  Mn2 Mn 0.93953 0.74103 0.42622 1.00000
  Mn3 Mn 0.25897 0.57378 0.06047 1.00000
  Mn4 Mn 0.74103 0.42622 0.93953 1.00000
  Mn5 Mn 0.06047 0.25897 0.57378 1.00000
  Mn6 Mn 0.57378 0.06047 0.25897 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.50000 0.50000 0.50000 1.00000
  O1 O 0.30123 0.91346 0.09542 1.00000
  O2 O 0.08654 0.90458 0.69877 1.00000
  O3 O 0.61518 0.80384 0.45343 1.00000
  O4 O 0.90458 0.69877 0.08654 1.00000
  O5 O 0.45343 0.61518 0.80384 1.00000
  O6 O 0.19616 0.54657 0.38482 1.00000
  O7 O 0.80384 0.45343 0.61518 1.00000
  O8 O 0.54657 0.38482 0.19616 1.00000
  O9 O 0.09542 0.30123 0.91346 1.00000
  O10 O 0.38482 0.19616 0.54657 1.00000
  O11 O 0.91346 0.09542 0.30123 1.00000
  O12 O 0.69877 0.08654 0.90458 1.00000
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