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ScGa2Co3

Alexandria ALEX

Alex-ID: agm034020005 · Space group: P6/mmm (#191)

Basic Information

Formula
ScGa2Co3
Alex-ID
agm034020005
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
84.63
ų
Cell a
5.0767
Å
Cell b
5.0767
Å
Cell c
3.7917
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScGa2Co3
Sc
1.00 · 16.7%
Ga
2.00 · 33.3%
Co
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0876
eV/atom
Formation energy
-0.2979
eV/atom
Corrected total energy
-35.5488
eV
Raw total energy
-35.5488
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0322
eV
DOS at Fermi level
6.8719
Total magnetisation
1.3511
μB

Additional Information

Prototype ID

AB2C3_130_spg191

Decomposition

ScGa3Co4 ScGaCo2

Computed at

2024-09-13 13:10:33.447263

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: agm034020005).

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 agm034020005
data_agm034020005
_cell_length_a     5.07673
_cell_length_b     5.07673
_cell_length_c     3.79172
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       84.63212
_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
  Ga1 Ga 0.66667 0.33333 0.00000 1.00000
  Ga2 Ga 0.33333 0.66667 0.00000 1.00000
  Co1 Co 0.50000 0.00000 0.50000 1.00000
  Co2 Co 0.00000 0.50000 0.50000 1.00000
  Co3 Co 0.50000 0.50000 0.50000 1.00000
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