Navigation

HEAS Data Platform · Materials Science Database

Sc3GaCo2

Alexandria ALEX

Alex-ID: agm039782849 · Space group: P-3m1 (#164)

Basic Information

Formula
Sc3GaCo2
Alex-ID
agm039782849
Elements
3
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
98.90
ų
Cell a
4.5153
Å
Cell b
4.5153
Å
Cell c
5.6014
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3GaCo2
Sc
3.00 · 50.0%
Ga
1.00 · 16.7%
Co
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0365
eV/atom
Formation energy
-0.4141
eV/atom
Corrected total energy
-38.7559
eV
Raw total energy
-38.7559
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7797
Total magnetisation
0.6715
μB

Additional Information

Prototype ID

AB2C3_76_spg164

Decomposition

Sc8Ga3Co Sc5GaCo4 Sc11Ga9Co4

Computed at

2025-04-13 17:26:28

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: agm039782849).

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 agm039782849
data_agm039782849
_cell_length_a     4.51534
_cell_length_b     4.51534
_cell_length_c     5.60139
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       98.90239
_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
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Sc2 Sc 0.66667 0.33333 0.31339 1.00000
  Sc3 Sc 0.33333 0.66667 0.68661 1.00000
  Ga1 Ga 0.00000 0.00000 0.50000 1.00000
  Co1 Co 0.66667 0.33333 0.82760 1.00000
  Co2 Co 0.33333 0.66667 0.17240 1.00000
Get direct link