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HEAS Data Platform · Materials Science Database

Ga2CoNi6

Alexandria ALEX

Alex-ID: agm005668337 · Space group: Imm2 (#44)

Basic Information

Formula
Ga2CoNi6
Alex-ID
agm005668337
Elements
3
Sites
9
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
113.06
ų
Cell a
3.7642
Å
Cell b
6.8711
Å
Cell c
6.8710
Å
α angle
41.71
°
β angle
74.10
°
γ angle
74.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga2CoNi6
Ga
2.00 · 22.2%
Co
1.00 · 11.1%
Ni
6.00 · 66.7%

Energy & Stability

Energy above hull
0.3304
eV/atom
Formation energy
0.0760
eV/atom
Corrected total energy
-47.2021
eV
Raw total energy
-47.2021
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
12.0857
Total magnetisation
2.8273
μB

Additional Information

Prototype ID

AB2C6_1361_spg44

Decomposition

GaNi3 Co

Computed at

2023-07-12 08:36:25.047642

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: agm005668337).

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 agm005668337
data_agm005668337
_cell_length_a     3.76424
_cell_length_b     6.87114
_cell_length_c     6.87102
_cell_angle_alpha  41.71195
_cell_angle_beta   74.10400
_cell_angle_gamma  74.10431
_cell_volume       113.05673
_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 0.12350 0.37651 0.37651 1.00000
  Ga2 Ga 0.89907 0.60090 0.60090 1.00000
  Co1 Co 0.91154 0.08843 0.08843 1.00000
  Ni1 Ni 0.31649 0.93773 0.42912 1.00000
  Ni2 Ni 0.70391 0.03754 0.55454 1.00000
  Ni3 Ni 0.70391 0.55455 0.03754 1.00000
  Ni4 Ni 0.51255 0.23466 0.74056 1.00000
  Ni5 Ni 0.51255 0.74056 0.23466 1.00000
  Ni6 Ni 0.31649 0.42912 0.93774 1.00000
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