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Mg(GaCo)3

Alexandria ALEX

Alex-ID: agm047309372 · Space group: R-3m (#166)

Basic Information

Formula
Mg(GaCo)3
Alex-ID
agm047309372
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
96.15
ų
Cell a
5.0424
Å
Cell b
5.0424
Å
Cell c
5.0424
Å
α angle
110.15
°
β angle
110.15
°
γ angle
110.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(GaCo)3
Mg
1.00 · 14.3%
Ga
3.00 · 42.9%
Co
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0539
eV/atom
Formation energy
-0.1934
eV/atom
Corrected total energy
-33.4076
eV
Raw total energy
-33.4076
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
3.5252
Total magnetisation
0.5702
μB

Additional Information

Prototype ID

AB3C3_1_spg160

Decomposition

MgGaCo GaCo

Computed at

2025-04-18 12:42:42

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: agm047309372).

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 agm047309372
data_agm047309372
_cell_length_a     5.04240
_cell_length_b     5.04240
_cell_length_c     5.04240
_cell_angle_alpha  110.14655
_cell_angle_beta   110.14655
_cell_angle_gamma  110.14655
_cell_volume       96.14710
_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 0.50000 0.50000 0.50000 1.00000
  Ga1 Ga 0.00000 0.50000 0.00000 1.00000
  Ga2 Ga 0.00000 0.00000 0.50000 1.00000
  Ga3 Ga 0.50000 0.00000 0.00000 1.00000
  Co1 Co 0.50000 0.00000 0.50000 1.00000
  Co2 Co 0.50000 0.50000 0.00000 1.00000
  Co3 Co 0.00000 0.50000 0.50000 1.00000
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