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AlGaCoO4

Alexandria ALEX

Alex-ID: agm064892003 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
AlGaCoO4
Alex-ID
agm064892003
Elements
4
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
144.15
ų
Cell a
5.8886
Å
Cell b
5.8886
Å
Cell c
5.8886
Å
α angle
120.59
°
β angle
119.61
°
γ angle
89.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlGaCoO4
Al
2.00 · 14.3%
Ga
2.00 · 14.3%
Co
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0073
eV/atom
Formation energy
-2.4491
eV/atom
Corrected total energy
-101.7502
eV
Raw total energy
-92.3839
eV

Electronic Structure

Indirect band gap
2.4753
eV
Direct band gap
2.7165
eV
DOS at Fermi level
0.0000
Total magnetisation
6.0006
μB

Additional Information

Prototype ID

ABCD4_9_spg74

Decomposition

Ga2CoO4 Al2CoO4

Computed at

2025-01-23 04:01:57

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: agm064892003).

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 agm064892003
data_agm064892003
_cell_length_a     5.88859
_cell_length_b     5.88859
_cell_length_c     5.88859
_cell_angle_alpha  120.58826
_cell_angle_beta   119.61453
_cell_angle_gamma  89.82654
_cell_volume       144.14871
_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
  Al1 Al 0.50000 0.00000 0.00000 1.00000
  Al2 Al 0.50000 0.50000 0.50000 1.00000
  Ga1 Ga 0.50000 0.50000 0.00000 1.00000
  Ga2 Ga 0.00000 0.50000 0.50000 1.00000
  Co1 Co 0.87644 0.12644 0.75000 1.00000
  Co2 Co 0.12356 0.87356 0.25000 1.00000
  O1 O 0.72645 0.25845 0.46800 1.00000
  O2 O 0.29045 0.25845 0.03200 1.00000
  O3 O 0.73169 0.71189 0.48020 1.00000
  O4 O 0.73169 0.25150 0.01980 1.00000
  O5 O 0.27355 0.74155 0.53200 1.00000
  O6 O 0.70955 0.74155 0.96800 1.00000
  O7 O 0.26831 0.28811 0.51980 1.00000
  O8 O 0.26831 0.74850 0.98020 1.00000
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