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Ga3(CuAu2)2

Alexandria ALEX

Alex-ID: agm005686306 · Space group: C2/c (#15)

Basic Information

Formula
Ga3(CuAu2)2
Alex-ID
agm005686306
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
299.37
ų
Cell a
4.5547
Å
Cell b
8.7114
Å
Cell c
8.7114
Å
α angle
62.73
°
β angle
78.94
°
γ angle
78.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga3(CuAu2)2
Ga
6.00 · 33.3%
Cu
4.00 · 22.2%
Au
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0698
eV/atom
Formation energy
-0.0895
eV/atom
Corrected total energy
-62.6461
eV
Raw total energy
-62.6461
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0172
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_861_spg15

Decomposition

GaAu2 Cu GaAu

Computed at

2023-06-27 00:34:23.632327

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: agm005686306).

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 agm005686306
data_agm005686306
_cell_length_a     4.55475
_cell_length_b     8.71140
_cell_length_c     8.71139
_cell_angle_alpha  62.72757
_cell_angle_beta   78.93834
_cell_angle_gamma  78.93837
_cell_volume       299.37244
_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 0.07719 0.96630 0.68413 1.00000
  Ga2 Ga 0.42281 0.31587 0.03370 1.00000
  Ga3 Ga 0.92281 0.03370 0.31587 1.00000
  Ga4 Ga 0.57719 0.68413 0.96630 1.00000
  Ga5 Ga 0.25000 0.36321 0.63679 1.00000
  Ga6 Ga 0.75000 0.63679 0.36321 1.00000
  Cu1 Cu 0.20141 0.70141 0.47752 1.00000
  Cu2 Cu 0.29859 0.52248 0.29859 1.00000
  Cu3 Cu 0.79859 0.29859 0.52248 1.00000
  Cu4 Cu 0.70141 0.47752 0.70141 1.00000
  Au1 Au 0.54326 0.04907 0.81397 1.00000
  Au2 Au 0.95674 0.18603 0.95093 1.00000
  Au3 Au 0.45674 0.95093 0.18603 1.00000
  Au4 Au 0.04326 0.81397 0.04907 1.00000
  Au5 Au 0.63140 0.81800 0.60224 1.00000
  Au6 Au 0.86860 0.39776 0.18200 1.00000
  Au7 Au 0.36860 0.18200 0.39776 1.00000
  Au8 Au 0.13140 0.60224 0.81800 1.00000
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