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Zn3GaCu3

Alexandria ALEX

Alex-ID: agm051363789 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Zn3GaCu3
Alex-ID
agm051363789
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
102.14
ų
Cell a
5.1083
Å
Cell b
5.1083
Å
Cell c
5.1083
Å
α angle
109.59
°
β angle
109.59
°
γ angle
109.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn3GaCu3
Zn
3.00 · 42.9%
Ga
1.00 · 14.3%
Cu
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0918
eV/atom
Formation energy
0.0173
eV/atom
Corrected total energy
-19.2225
eV
Raw total energy
-19.2225
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9970
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_286_spg166

Decomposition

Zn(GaCu)2 Zn8Cu5 Ga4Cu9

Computed at

2025-06-11 17:43:40

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: agm051363789).

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 agm051363789
data_agm051363789
_cell_length_a     5.10833
_cell_length_b     5.10833
_cell_length_c     5.10833
_cell_angle_alpha  109.59486
_cell_angle_beta   109.59486
_cell_angle_gamma  109.59486
_cell_volume       102.14343
_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
  Zn1 Zn 0.00000 0.50000 0.00000 1.00000
  Zn2 Zn 0.50000 0.00000 0.00000 1.00000
  Zn3 Zn 0.00000 0.00000 0.50000 1.00000
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
  Cu1 Cu 0.50000 0.00000 0.50000 1.00000
  Cu2 Cu 0.00000 0.50000 0.50000 1.00000
  Cu3 Cu 0.50000 0.50000 0.00000 1.00000
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