Navigation

HEAS Data Platform · Materials Science Database

Ga2Cu2Au3

Alexandria ALEX

Alex-ID: agm003306358 · Space group: C2/m (#12)

Basic Information

Formula
Ga2Cu2Au3
Alex-ID
agm003306358
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
113.11
ų
Cell a
3.4549
Å
Cell b
5.6529
Å
Cell c
6.3576
Å
α angle
106.09
°
β angle
90.00
°
γ angle
107.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga2Cu2Au3
Ga
2.00 · 28.6%
Cu
2.00 · 28.6%
Au
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0634
eV/atom
Formation energy
-0.0774
eV/atom
Corrected total energy
-24.7523
eV
Raw total energy
-24.7523
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7794
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_157_spg12

Decomposition

GaAu2 Cu GaAu

Computed at

2022-01-23 08:06:16.049894

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: agm003306358).

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 agm003306358
data_agm003306358
_cell_length_a     3.45494
_cell_length_b     5.65290
_cell_length_c     6.35765
_cell_angle_alpha  106.09386
_cell_angle_beta   90.00000
_cell_angle_gamma  107.79364
_cell_volume       113.10628
_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 0.11969 0.23937 0.42862 1.00000
  Ga2 Ga 0.88031 0.76063 0.57138 1.00000
  Cu1 Cu 0.57049 0.14098 0.70957 1.00000
  Cu2 Cu 0.42951 0.85902 0.29043 1.00000
  Au1 Au 0.27592 0.55185 0.82901 1.00000
  Au2 Au 0.00000 0.00000 0.00000 1.00000
  Au3 Au 0.72408 0.44815 0.17099 1.00000
Get direct link