Navigation

HEAS Data Platform · Materials Science Database

Y3Ga8Co3

Alexandria ALEX

Alex-ID: agm005680122 · Space group: Immm (#71)

Basic Information

Formula
Y3Ga8Co3
Alex-ID
agm005680122
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
242.25
ų
Cell a
4.1367
Å
Cell b
8.0238
Å
Cell c
8.0238
Å
α angle
73.94
°
β angle
75.06
°
γ angle
75.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Ga8Co3
Y
3.00 · 21.4%
Ga
8.00 · 57.1%
Co
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0317
eV/atom
Formation energy
-0.5005
eV/atom
Corrected total energy
-72.0024
eV
Raw total energy
-72.0024
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0299
eV
DOS at Fermi level
9.7705
Total magnetisation
-0.0014
μB

Additional Information

Prototype ID

A3B3C8_0_spg71

Decomposition

Y2Ga5Co3 Y2(Ga3Co)3 YGa2

Computed at

2023-06-29 09:32:25.817142

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: agm005680122).

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 agm005680122
data_agm005680122
_cell_length_a     4.13673
_cell_length_b     8.02378
_cell_length_c     8.02378
_cell_angle_alpha  73.94188
_cell_angle_beta   75.06166
_cell_angle_gamma  75.06165
_cell_volume       242.24750
_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
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Y2 Y 0.82709 0.17291 0.17291 1.00000
  Y3 Y 0.17291 0.82709 0.82709 1.00000
  Ga1 Ga 0.61556 0.09488 0.67401 1.00000
  Ga2 Ga 0.38444 0.90512 0.32599 1.00000
  Ga3 Ga 0.61556 0.67401 0.09488 1.00000
  Ga4 Ga 0.38444 0.32599 0.90512 1.00000
  Ga5 Ga 0.83580 0.79975 0.52865 1.00000
  Ga6 Ga 0.16420 0.20025 0.47135 1.00000
  Ga7 Ga 0.83580 0.52865 0.79975 1.00000
  Ga8 Ga 0.16420 0.47135 0.20025 1.00000
  Co1 Co 0.50000 0.00000 0.00000 1.00000
  Co2 Co 1.00000 0.78492 0.21508 1.00000
  Co3 Co 0.00000 0.21508 0.78492 1.00000
Get direct link