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HEAS Data Platform · Materials Science Database

Ga6CoNi2

Alexandria ALEX

Alex-ID: agm003494562 · Space group: P2_1/c (#14)

Basic Information

Formula
Ga6CoNi2
Alex-ID
agm003494562
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
260.83
ų
Cell a
4.7641
Å
Cell b
6.8754
Å
Cell c
8.0123
Å
α angle
90.00
°
β angle
83.64
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga6CoNi2
Ga
12.00 · 66.7%
Co
2.00 · 11.1%
Ni
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1861
eV/atom
Formation energy
-0.1558
eV/atom
Corrected total energy
-76.5384
eV
Raw total energy
-76.5384
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9333
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C6_647_spg14

Decomposition

Ga3Co Ga3Ni2

Computed at

2022-02-24 06:06:31.118924

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: agm003494562).

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 agm003494562
data_agm003494562
_cell_length_a     4.76409
_cell_length_b     6.87540
_cell_length_c     8.01227
_cell_angle_alpha  90.00000
_cell_angle_beta   83.63924
_cell_angle_gamma  90.00000
_cell_volume       260.82625
_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 0.90234 0.98856 0.21615 1.00000
  Ga2 Ga 0.90716 0.66636 0.56236 1.00000
  Ga3 Ga 0.93630 0.67965 0.94697 1.00000
  Ga4 Ga 0.56370 0.17965 0.55303 1.00000
  Ga5 Ga 0.59284 0.16636 0.93764 1.00000
  Ga6 Ga 0.59766 0.48856 0.28385 1.00000
  Ga7 Ga 0.09766 0.01144 0.78385 1.00000
  Ga8 Ga 0.09284 0.33364 0.43764 1.00000
  Ga9 Ga 0.06370 0.32035 0.05303 1.00000
  Ga10 Ga 0.43630 0.82035 0.44697 1.00000
  Ga11 Ga 0.40716 0.83364 0.06236 1.00000
  Ga12 Ga 0.40234 0.51144 0.71615 1.00000
  Co1 Co 0.50000 0.50000 0.00000 1.00000
  Co2 Co 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.90756 0.37680 0.74872 1.00000
  Ni2 Ni 0.59244 0.87680 0.75128 1.00000
  Ni3 Ni 0.40756 0.12320 0.24872 1.00000
  Ni4 Ni 0.09244 0.62320 0.25128 1.00000
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