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Ga5Ag3Au2

Alexandria ALEX

Alex-ID: agm003344360 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Ga5Ag3Au2
Alex-ID
agm003344360
Elements
3
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
385.96
ų
Cell a
5.7987
Å
Cell b
8.7285
Å
Cell c
8.7285
Å
α angle
93.31
°
β angle
70.60
°
γ angle
70.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga5Ag3Au2
Ga
10.00 · 50.0%
Ag
6.00 · 30.0%
Au
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1611
eV/atom
Formation energy
0.0081
eV/atom
Corrected total energy
-60.3484
eV
Raw total energy
-60.3484
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0407
eV
DOS at Fermi level
4.9581
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_101_spg72

Decomposition

GaAg3 Ga2Au

Computed at

2022-01-30 14:10:57.911058

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: agm003344360).

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 agm003344360
data_agm003344360
_cell_length_a     5.79866
_cell_length_b     8.72846
_cell_length_c     8.72846
_cell_angle_alpha  93.30743
_cell_angle_beta   70.59950
_cell_angle_gamma  70.59946
_cell_volume       385.95857
_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 0.25000 0.50000 0.50000 1.00000
  Ga2 Ga 0.75000 0.50000 0.50000 1.00000
  Ga3 Ga 0.50610 0.74390 0.74390 1.00000
  Ga4 Ga 0.99390 0.25610 0.25610 1.00000
  Ga5 Ga 0.49390 0.25610 0.25610 1.00000
  Ga6 Ga 0.00610 0.74390 0.74390 1.00000
  Ga7 Ga 0.08738 0.57127 0.25397 1.00000
  Ga8 Ga 0.91262 0.42873 0.74603 1.00000
  Ga9 Ga 0.58738 0.25397 0.57127 1.00000
  Ga10 Ga 0.41262 0.74603 0.42873 1.00000
  Ag1 Ag 0.25000 0.00000 0.00000 1.00000
  Ag2 Ag 0.75000 0.00000 0.00000 1.00000
  Ag3 Ag 0.36867 0.32000 0.94266 1.00000
  Ag4 Ag 0.63133 0.68000 0.05734 1.00000
  Ag5 Ag 0.86867 0.94266 0.32000 1.00000
  Ag6 Ag 0.13133 0.05734 0.68000 1.00000
  Au1 Au 0.15740 0.68965 0.99555 1.00000
  Au2 Au 0.84260 0.31035 0.00445 1.00000
  Au3 Au 0.65740 0.99555 0.68965 1.00000
  Au4 Au 0.34260 0.00445 0.31035 1.00000
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