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HEAS Data Platform · Materials Science Database

Ga2CuNi5

Alexandria ALEX

Alex-ID: agm044670596 · Space group: I4/mmm (#139)

Basic Information

Formula
Ga2CuNi5
Alex-ID
agm044670596
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
92.99
ų
Cell a
5.0601
Å
Cell b
5.0601
Å
Cell c
5.0601
Å
α angle
118.97
°
β angle
118.97
°
γ angle
91.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga2CuNi5
Ga
2.00 · 25.0%
Cu
1.00 · 12.5%
Ni
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0034
eV/atom
Formation energy
-0.2696
eV/atom
Corrected total energy
-41.2951
eV
Raw total energy
-41.2951
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7343
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C5_420_spg12

Decomposition

GaNi2 GaNi3 Cu

Computed at

2025-02-25 04:35:24

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: agm044670596).

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 agm044670596
data_agm044670596
_cell_length_a     5.06009
_cell_length_b     5.06009
_cell_length_c     5.06009
_cell_angle_alpha  118.96853
_cell_angle_beta   118.96853
_cell_angle_gamma  91.79605
_cell_volume       92.99261
_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 0.50000 0.00000 0.50000 1.00000
  Ga2 Ga 0.00000 0.50000 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.00000 0.50000 0.00000 1.00000
  Ni2 Ni 0.00000 0.00000 0.50000 1.00000
  Ni3 Ni 0.50000 0.50000 0.50000 1.00000
  Ni4 Ni 0.50000 0.00000 0.00000 1.00000
  Ni5 Ni 0.50000 0.50000 0.00000 1.00000
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