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MnGaCoO4

Alexandria ALEX

Alex-ID: agm005060596 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
MnGaCoO4
Alex-ID
agm005060596
Elements
4
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
148.56
ų
Cell a
5.9288
Å
Cell b
5.9472
Å
Cell c
5.9515
Å
α angle
120.02
°
β angle
90.00
°
γ angle
119.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnGaCoO4
Mn
2.00 · 14.3%
Ga
2.00 · 14.3%
Co
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1427
eV/atom
Formation energy
-1.7880
eV/atom
Corrected total energy
-103.3437
eV
Raw total energy
-90.6156
eV

Electronic Structure

Indirect band gap
1.6907
eV
Direct band gap
1.6907
eV
DOS at Fermi level
0.0000
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

ABCD4_9_spg74

Decomposition

Ga2CoO4 Co3O4 Mn3O4

Computed at

2022-07-16 03:55:44.730705

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: agm005060596).

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 agm005060596
data_agm005060596
_cell_length_a     5.92883
_cell_length_b     5.94721
_cell_length_c     5.95147
_cell_angle_alpha  120.02368
_cell_angle_beta   90.00000
_cell_angle_gamma  119.89781
_cell_volume       148.56129
_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 0.50000 0.50000 0.50000 1.00000
  Mn2 Mn 0.00000 0.50000 0.50000 1.00000
  Ga1 Ga 0.50000 0.00000 0.50000 1.00000
  Ga2 Ga 0.50000 0.00000 0.00000 1.00000
  Co1 Co 0.87567 0.75134 0.12567 1.00000
  Co2 Co 0.12433 0.24866 0.87433 1.00000
  O1 O 0.73957 0.47913 0.71531 1.00000
  O2 O 0.28541 0.02619 0.26310 1.00000
  O3 O 0.74078 0.02619 0.26309 1.00000
  O4 O 0.73957 0.47913 0.26382 1.00000
  O5 O 0.26043 0.52087 0.73618 1.00000
  O6 O 0.71459 0.97381 0.73690 1.00000
  O7 O 0.25922 0.97381 0.73691 1.00000
  O8 O 0.26043 0.52087 0.28469 1.00000
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