Navigation

HEAS Data Platform · Materials Science Database

AlGa3Co4

Alexandria ALEX

Alex-ID: agm048604284 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
AlGa3Co4
Alex-ID
agm048604284
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
94.84
ų
Cell a
6.4273
Å
Cell b
6.4273
Å
Cell c
6.4273
Å
α angle
143.16
°
β angle
143.16
°
γ angle
53.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlGa3Co4
Al
1.00 · 12.5%
Ga
3.00 · 37.5%
Co
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0038
eV/atom
Formation energy
-0.3509
eV/atom
Corrected total energy
-44.1358
eV
Raw total energy
-44.1358
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
4.2957
Total magnetisation
-0.0127
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

AlGa3Co4

Computed at

2024-12-15 12:23:01

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: agm048604284).

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 agm048604284
data_agm048604284
_cell_length_a     6.42733
_cell_length_b     6.42733
_cell_length_c     6.42733
_cell_angle_alpha  143.16443
_cell_angle_beta   143.16443
_cell_angle_gamma  53.07861
_cell_volume       94.84483
_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 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.50000 0.50000 0.00000 1.00000
  Ga2 Ga 0.24889 0.24889 0.00000 1.00000
  Ga3 Ga 0.75111 0.75111 0.00000 1.00000
  Co1 Co 0.37507 0.87507 0.50000 1.00000
  Co2 Co 0.62493 0.12493 0.50000 1.00000
  Co3 Co 0.12493 0.62493 0.50000 1.00000
  Co4 Co 0.87507 0.37507 0.50000 1.00000
Get direct link