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MgCo2O3

Alexandria ALEX

Alex-ID: agm005755359 · Space group: C2/m (#12)

Basic Information

Formula
MgCo2O3
Alex-ID
agm005755359
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
117.96
ų
Cell a
5.2499
Å
Cell b
5.2499
Å
Cell c
5.2402
Å
α angle
99.49
°
β angle
99.49
°
γ angle
120.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgCo2O3
Mg
2.00 · 16.7%
Co
4.00 · 33.3%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0199
eV/atom
Formation energy
-1.8608
eV/atom
Corrected total energy
-83.7632
eV
Raw total energy
-72.0535
eV

Electronic Structure

Indirect band gap
1.4962
eV
Direct band gap
1.6122
eV
DOS at Fermi level
0.0000
Total magnetisation
11.9907
μB

Additional Information

Prototype ID

AB2C3_5_spg15

Decomposition

Mg2CoO3 CoO

Computed at

2023-08-24 01:45:21.856712

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: agm005755359).

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 agm005755359
data_agm005755359
_cell_length_a     5.24994
_cell_length_b     5.24995
_cell_length_c     5.24024
_cell_angle_alpha  99.49135
_cell_angle_beta   99.49138
_cell_angle_gamma  120.08903
_cell_volume       117.95742
_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
  Mg1 Mg 0.00089 0.99911 1.00000 1.00000
  Mg2 Mg 0.66577 0.33423 0.00000 1.00000
  Co1 Co 0.83335 0.16665 0.50000 1.00000
  Co2 Co 0.33333 0.66667 0.00000 1.00000
  Co3 Co 0.16896 0.83104 0.50000 1.00000
  Co4 Co 0.49773 0.50227 0.50000 1.00000
  O1 O 0.58997 0.92330 0.75495 1.00000
  O2 O 0.07670 0.41003 0.24505 1.00000
  O3 O 0.91649 0.58639 0.75422 1.00000
  O4 O 0.25306 0.24983 0.75422 1.00000
  O5 O 0.41361 0.08351 0.24578 1.00000
  O6 O 0.75017 0.74694 0.24578 1.00000
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