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HEAS Data Platform · Materials Science Database

Ga2CuNi6

Alexandria ALEX

Alex-ID: agm005668286 · Space group: Immm (#71)

Basic Information

Formula
Ga2CuNi6
Alex-ID
agm005668286
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
109.42
ų
Cell a
2.5845
Å
Cell b
6.7873
Å
Cell c
8.1029
Å
α angle
114.76
°
β angle
118.79
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga2CuNi6
Ga
2.00 · 22.2%
Cu
1.00 · 11.1%
Ni
6.00 · 66.7%

Energy & Stability

Energy above hull
0.2126
eV/atom
Formation energy
-0.0419
eV/atom
Corrected total energy
-45.2990
eV
Raw total energy
-45.2990
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.7735
Total magnetisation
-0.0010
μB

Additional Information

Prototype ID

AB2C6_657_spg71

Decomposition

GaNi3 Cu

Computed at

2023-07-08 22:09:35.500019

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: agm005668286).

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 agm005668286
data_agm005668286
_cell_length_a     2.58449
_cell_length_b     6.78731
_cell_length_c     8.10295
_cell_angle_alpha  114.75995
_cell_angle_beta   118.79459
_cell_angle_gamma  90.00003
_cell_volume       109.41840
_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 0.99450 0.33154 0.66308 1.00000
  Ga2 Ga 0.00550 0.66846 0.33692 1.00000
  Cu1 Cu 1.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.49586 0.35831 0.33059 1.00000
  Ni2 Ni 0.50414 0.64169 0.66941 1.00000
  Ni3 Ni 0.50414 0.02772 0.66941 1.00000
  Ni4 Ni 0.50000 0.68904 0.00000 1.00000
  Ni5 Ni 0.50000 0.31096 1.00000 1.00000
  Ni6 Ni 0.49586 0.97228 0.33059 1.00000
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