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Ga3AgAu3

Alexandria ALEX

Alex-ID: agm003549042 · Space group: R-3 (#148)

Basic Information

Formula
Ga3AgAu3
Alex-ID
agm003549042
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
277.61
ų
Cell a
7.8091
Å
Cell b
7.8091
Å
Cell c
6.9252
Å
α angle
55.68
°
β angle
55.68
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga3AgAu3
Ga
6.00 · 42.9%
Ag
2.00 · 14.3%
Au
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0329
eV/atom
Formation energy
-0.1594
eV/atom
Corrected total energy
-45.7740
eV
Raw total energy
-45.7740
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
2.6266
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_289_spg148

Decomposition

Ag GaAu

Computed at

2022-03-24 16:06:36.220360

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: agm003549042).

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 agm003549042
data_agm003549042
_cell_length_a     7.80911
_cell_length_b     7.80911
_cell_length_c     6.92524
_cell_angle_alpha  55.67996
_cell_angle_beta   55.67996
_cell_angle_gamma  60.00000
_cell_volume       277.61118
_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 0.46049 0.76847 0.66723 1.00000
  Ga2 Ga 0.76847 0.10381 0.66723 1.00000
  Ga3 Ga 0.10381 0.46049 0.66723 1.00000
  Ga4 Ga 0.89619 0.53951 0.33277 1.00000
  Ga5 Ga 0.23153 0.89619 0.33277 1.00000
  Ga6 Ga 0.53951 0.23153 0.33277 1.00000
  Ag1 Ag 0.32647 0.32647 0.02060 1.00000
  Ag2 Ag 0.67353 0.67353 0.97940 1.00000
  Au1 Au 0.25048 0.63825 0.17989 1.00000
  Au2 Au 0.93138 0.25048 0.17989 1.00000
  Au3 Au 0.63825 0.93138 0.17989 1.00000
  Au4 Au 0.36175 0.06862 0.82011 1.00000
  Au5 Au 0.06862 0.74952 0.82011 1.00000
  Au6 Au 0.74952 0.36175 0.82011 1.00000
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