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Ga7CuNi4

Alexandria ALEX

Alex-ID: agm003666492 · Space group: C2/m (#12)

Basic Information

Formula
Ga7CuNi4
Alex-ID
agm003666492
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
176.15
ų
Cell a
4.3598
Å
Cell b
7.0592
Å
Cell c
6.4193
Å
α angle
79.74
°
β angle
70.15
°
γ angle
72.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga7CuNi4
Ga
7.00 · 58.3%
Cu
1.00 · 8.3%
Ni
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1922
eV/atom
Formation energy
-0.1591
eV/atom
Corrected total energy
-50.4103
eV
Raw total energy
-50.4103
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0411
eV
DOS at Fermi level
4.6894
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_87_spg12

Decomposition

Ga8Cu3Ni Ga4Cu9 Ga3Ni2

Computed at

2022-04-20 12:17:30.710488

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: agm003666492).

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 agm003666492
data_agm003666492
_cell_length_a     4.35977
_cell_length_b     7.05916
_cell_length_c     6.41930
_cell_angle_alpha  79.73935
_cell_angle_beta   70.14854
_cell_angle_gamma  72.01296
_cell_volume       176.14680
_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 0.78548 0.85554 0.57350 1.00000
  Ga2 Ga 0.21452 0.14446 0.42650 1.00000
  Ga3 Ga 0.06498 0.66820 0.20183 1.00000
  Ga4 Ga 0.93502 0.33180 0.79817 1.00000
  Ga5 Ga 0.33981 0.60334 0.71704 1.00000
  Ga6 Ga 0.50000 0.00000 0.00000 1.00000
  Ga7 Ga 0.66019 0.39666 0.28296 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.56928 0.21796 0.64347 1.00000
  Ni2 Ni 0.43072 0.78204 0.35653 1.00000
  Ni3 Ni 0.69808 0.64657 0.95727 1.00000
  Ni4 Ni 0.30192 0.35343 0.04273 1.00000
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