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MgCo2O

Alexandria ALEX

Alex-ID: agm002872244 · Space group: I4_1/amd (#141)

Basic Information

Formula
MgCo2O
Alex-ID
agm002872244
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
145.27
ų
Cell a
5.4180
Å
Cell b
5.4180
Å
Cell c
6.2585
Å
α angle
64.35
°
β angle
64.35
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgCo2O
Mg
2.00 · 25.0%
Co
4.00 · 50.0%
O
2.00 · 25.0%

Energy & Stability

Energy above hull
1.4350
eV/atom
Formation energy
-0.0943
eV/atom
Corrected total energy
-42.3552
eV
Raw total energy
-33.4547
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0462
eV
DOS at Fermi level
2.6244
Total magnetisation
7.8051
μB

Additional Information

Prototype ID

ABC2_1072_spg141

Decomposition

Co MgO

Computed at

2017-01-14 16:07:22

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: agm002872244).

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 agm002872244
data_agm002872244
_cell_length_a     5.41801
_cell_length_b     5.41801
_cell_length_c     6.25852
_cell_angle_alpha  64.35141
_cell_angle_beta   64.35141
_cell_angle_gamma  90.00000
_cell_volume       145.27419
_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 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.75000 0.25000 0.50000 1.00000
  Co1 Co 0.37500 0.12500 0.25000 1.00000
  Co2 Co 0.37500 0.62500 0.25000 1.00000
  Co3 Co 0.37500 0.62500 0.75000 1.00000
  Co4 Co 0.87500 0.62500 0.75000 1.00000
  O1 O 0.50000 0.50000 0.00000 1.00000
  O2 O 0.25000 0.75000 0.50000 1.00000
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