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Mg(Co2O3)2

Alexandria ALEX

Alex-ID: agm005228263 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Mg(Co2O3)2
Alex-ID
agm005228263
Elements
3
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
208.35
ų
Cell a
5.0353
Å
Cell b
5.0353
Å
Cell c
15.0691
Å
α angle
90.00
°
β angle
90.00
°
γ angle
146.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(Co2O3)2
Mg
2.00 · 9.1%
Co
8.00 · 36.4%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
0.1588
eV/atom
Formation energy
-1.5218
eV/atom
Corrected total energy
-153.1564
eV
Raw total energy
-129.7369
eV

Electronic Structure

Indirect band gap
0.5632
eV
Direct band gap
0.6042
eV
DOS at Fermi level
-0.3509
Total magnetisation
12.0628
μB

Additional Information

Prototype ID

AB4C6_331_spg63

Decomposition

Mg2CoO3 CoO Co3O4

Computed at

2023-05-09 04:38:28.563345

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: agm005228263).

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 agm005228263
data_agm005228263
_cell_length_a     5.03528
_cell_length_b     5.03528
_cell_length_c     15.06906
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  146.95303
_cell_volume       208.34845
_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 0.34661 0.65339 0.25000 1.00000
  Mg2 Mg 0.65339 0.34661 0.75000 1.00000
  Co1 Co 0.13733 0.86267 0.54330 1.00000
  Co2 Co 0.59489 0.40511 0.14061 1.00000
  Co3 Co 0.86267 0.13733 0.45670 1.00000
  Co4 Co 0.40511 0.59489 0.85939 1.00000
  Co5 Co 0.13733 0.86267 0.95670 1.00000
  Co6 Co 0.86267 0.13733 0.04330 1.00000
  Co7 Co 0.40511 0.59489 0.64061 1.00000
  Co8 Co 0.59489 0.40511 0.35939 1.00000
  O1 O 0.50000 0.50000 0.00000 1.00000
  O2 O 0.50000 0.50000 0.50000 1.00000
  O3 O 0.94591 0.05409 0.34287 1.00000
  O4 O 0.05409 0.94591 0.65713 1.00000
  O5 O 0.05409 0.94591 0.84287 1.00000
  O6 O 0.94591 0.05409 0.15713 1.00000
  O7 O 0.23430 0.76570 0.42927 1.00000
  O8 O 0.76570 0.23430 0.57073 1.00000
  O9 O 0.76570 0.23430 0.92927 1.00000
  O10 O 0.23430 0.76570 0.07073 1.00000
  O11 O 0.69653 0.30347 0.25000 1.00000
  O12 O 0.30347 0.69653 0.75000 1.00000
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