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MnCoO4

Alexandria ALEX

Alex-ID: agm005269746 · Space group: P2_1 (#4)

Basic Information

Formula
MnCoO4
Alex-ID
agm005269746
Elements
3
Sites
12
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
145.72
ų
Cell a
10.1062
Å
Cell b
2.8951
Å
Cell c
4.9803
Å
α angle
89.95
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCoO4
Mn
2.00 · 16.7%
Co
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0550
eV/atom
Formation energy
-1.4297
eV/atom
Corrected total energy
-89.4087
eV
Raw total energy
-76.6807
eV

Electronic Structure

Indirect band gap
1.3112
eV
Direct band gap
1.3672
eV
DOS at Fermi level
-0.0003
Total magnetisation
7.9546
μB

Additional Information

Prototype ID

ABC4_1103_spg4

Decomposition

CoO8 MnO2 Co3O4

Computed at

2023-05-05 07:25:45.697784

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: agm005269746).

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 agm005269746
data_agm005269746
_cell_length_a     10.10624
_cell_length_b     2.89510
_cell_length_c     4.98033
_cell_angle_alpha  89.95234
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       145.71712
_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 0.00003 0.37552 0.87397 1.00000
  Mn2 Mn 0.50003 0.62448 0.12603 1.00000
  Co1 Co 0.49997 0.12453 0.62593 1.00000
  Co2 Co 0.99997 0.87547 0.37407 1.00000
  O1 O 0.90645 0.37538 0.53493 1.00000
  O2 O 0.09451 0.87560 0.70244 1.00000
  O3 O 0.59362 0.62452 0.78679 1.00000
  O4 O 0.40645 0.62462 0.46507 1.00000
  O5 O 0.59451 0.12440 0.29756 1.00000
  O6 O 0.90543 0.87529 0.04554 1.00000
  O7 O 0.09362 0.37548 0.21321 1.00000
  O8 O 0.40543 0.12471 0.95446 1.00000
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