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HEAS Data Platform · Materials Science Database

GaCu6Ni

Alexandria ALEX

Alex-ID: agm005806053 · Space group: I4/mmm (#139)

Basic Information

Formula
GaCu6Ni
Alex-ID
agm005806053
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
96.63
ų
Cell a
3.5961
Å
Cell b
3.5961
Å
Cell c
7.8929
Å
α angle
76.83
°
β angle
76.83
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaCu6Ni
Ga
1.00 · 12.5%
Cu
6.00 · 75.0%
Ni
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0690
eV/atom
Formation energy
-0.0316
eV/atom
Corrected total energy
-34.0256
eV
Raw total energy
-34.0255
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1876
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_255_spg139

Decomposition

Cu GaNi

Computed at

2023-07-25 00:18:25.772403

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: agm005806053).

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 agm005806053
data_agm005806053
_cell_length_a     3.59613
_cell_length_b     3.59615
_cell_length_c     7.89290
_cell_angle_alpha  76.83223
_cell_angle_beta   76.83223
_cell_angle_gamma  90.00129
_cell_volume       96.63054
_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 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.74739 0.74738 0.50523 1.00000
  Cu2 Cu 0.62663 0.12661 0.74675 1.00000
  Cu3 Cu 0.12664 0.62662 0.74675 1.00000
  Cu4 Cu 0.37337 0.87339 0.25325 1.00000
  Cu5 Cu 0.25261 0.25262 0.49477 1.00000
  Cu6 Cu 0.87336 0.37338 0.25325 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
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