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MnCoO4

Alexandria ALEX

Alex-ID: agm005264778 · Space group: Imma (#74)

Basic Information

Formula
MnCoO4
Alex-ID
agm005264778
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
134.07
ų
Cell a
5.7332
Å
Cell b
5.7332
Å
Cell c
5.7332
Å
α angle
120.32
°
β angle
118.83
°
γ angle
90.74
°

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
0.0876
eV/atom
Formation energy
-1.3971
eV/atom
Corrected total energy
-89.0172
eV
Raw total energy
-76.2891
eV

Electronic Structure

Indirect band gap
0.8461
eV
Direct band gap
0.9394
eV
DOS at Fermi level
-0.1021
Total magnetisation
7.9591
μB

Additional Information

Prototype ID

ABC4_63_spg74

Decomposition

CoO8 MnO2 Co3O4

Computed at

2023-05-05 07:25:45.765785

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: agm005264778).

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 agm005264778
data_agm005264778
_cell_length_a     5.73316
_cell_length_b     5.73316
_cell_length_c     5.73316
_cell_angle_alpha  120.31636
_cell_angle_beta   118.83273
_cell_angle_gamma  90.74325
_cell_volume       134.06680
_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 0.00000 0.50000 0.50000 1.00000
  Mn2 Mn 0.50000 0.50000 0.00000 1.00000
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  Co2 Co 0.50000 0.00000 0.00000 1.00000
  O1 O 0.72543 0.26100 0.46443 1.00000
  O2 O 0.29657 0.26100 0.03557 1.00000
  O3 O 0.73488 0.25960 0.02471 1.00000
  O4 O 0.73488 0.71017 0.47529 1.00000
  O5 O 0.26512 0.28983 0.52471 1.00000
  O6 O 0.26512 0.74040 0.97529 1.00000
  O7 O 0.70343 0.73900 0.96443 1.00000
  O8 O 0.27457 0.73900 0.53557 1.00000
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