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Ga4CoNi2

Alexandria ALEX

Alex-ID: agm014596779 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ga4CoNi2
Alex-ID
agm014596779
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
94.27
ų
Cell a
6.9722
Å
Cell b
6.9722
Å
Cell c
6.9722
Å
α angle
33.96
°
β angle
33.96
°
γ angle
33.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga4CoNi2
Ga
4.00 · 57.1%
Co
1.00 · 14.3%
Ni
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0006
eV/atom
Formation energy
-0.3673
eV/atom
Corrected total energy
-33.3799
eV
Raw total energy
-33.3799
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5368
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C4_27_spg166

Decomposition

GaCo Ga3Ni2

Computed at

2024-12-10 17:03:47

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: agm014596779).

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 agm014596779
data_agm014596779
_cell_length_a     6.97217
_cell_length_b     6.97217
_cell_length_c     6.97217
_cell_angle_alpha  33.96135
_cell_angle_beta   33.96135
_cell_angle_gamma  33.96135
_cell_volume       94.27389
_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 0.12954 0.12954 0.12954 1.00000
  Ga2 Ga 0.87046 0.87046 0.87046 1.00000
  Ga3 Ga 0.37942 0.37942 0.37942 1.00000
  Ga4 Ga 0.62058 0.62058 0.62058 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.25350 0.25350 0.25350 1.00000
  Ni2 Ni 0.74650 0.74650 0.74650 1.00000
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