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GaAg6Au5

Alexandria ALEX

Alex-ID: agm003677093 · Space group: C2/m (#12)

Basic Information

Formula
GaAg6Au5
Alex-ID
agm003677093
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
213.66
ų
Cell a
5.0471
Å
Cell b
9.7613
Å
Cell c
6.5788
Å
α angle
42.11
°
β angle
82.21
°
γ angle
79.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaAg6Au5
Ga
1.00 · 8.3%
Ag
6.00 · 50.0%
Au
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0380
eV/atom
Formation energy
-0.0351
eV/atom
Corrected total energy
-36.9452
eV
Raw total energy
-36.9452
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0251
eV
DOS at Fermi level
3.9178
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_48_spg12

Decomposition

AgAu Ag2Au GaAu

Computed at

2022-04-09 21:13:51.165244

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: agm003677093).

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 agm003677093
data_agm003677093
_cell_length_a     5.04706
_cell_length_b     9.76127
_cell_length_c     6.57875
_cell_angle_alpha  42.10832
_cell_angle_beta   82.20512
_cell_angle_gamma  79.46620
_cell_volume       213.66225
_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 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.74799 0.08388 0.33020 1.00000
  Ag2 Ag 0.25201 0.58592 0.33020 1.00000
  Ag3 Ag 0.24222 0.25038 1.00000 1.00000
  Ag4 Ag 0.75778 0.74962 0.00000 1.00000
  Ag5 Ag 0.74799 0.41408 0.66980 1.00000
  Ag6 Ag 0.25201 0.91612 0.66980 1.00000
  Au1 Au 0.50000 0.16431 0.67138 1.00000
  Au2 Au 1.00000 0.33014 0.33971 1.00000
  Au3 Au 0.50000 0.50000 0.00000 1.00000
  Au4 Au 0.00000 0.66986 0.66029 1.00000
  Au5 Au 0.50000 0.83569 0.32862 1.00000
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