Navigation

HEAS Data Platform · Materials Science Database

Ga4CoRu3

Alexandria ALEX

Alex-ID: agm016145367 · Space group: I4/mmm (#139)

Basic Information

Formula
Ga4CoRu3
Alex-ID
agm016145367
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
107.74
ų
Cell a
6.7160
Å
Cell b
6.7160
Å
Cell c
6.7160
Å
α angle
143.26
°
β angle
143.26
°
γ angle
52.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga4CoRu3
Ga
4.00 · 50.0%
Co
1.00 · 12.5%
Ru
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0126
eV/atom
Formation energy
-0.2963
eV/atom
Corrected total energy
-49.4393
eV
Raw total energy
-49.4393
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8892
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

Ru Co Ga2Ru

Computed at

2024-12-21 02:21:19

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: agm016145367).

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 agm016145367
data_agm016145367
_cell_length_a     6.71601
_cell_length_b     6.71601
_cell_length_c     6.71601
_cell_angle_alpha  143.25816
_cell_angle_beta   143.25816
_cell_angle_gamma  52.93806
_cell_volume       107.74206
_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
  Ga1 Ga 0.37738 0.87738 0.50000 1.00000
  Ga2 Ga 0.62262 0.12262 0.50000 1.00000
  Ga3 Ga 0.12262 0.62262 0.50000 1.00000
  Ga4 Ga 0.87738 0.37738 0.50000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.50000 0.50000 0.00000 1.00000
  Ru2 Ru 0.24939 0.24939 0.00000 1.00000
  Ru3 Ru 0.75061 0.75061 0.00000 1.00000
Get direct link