Navigation

HEAS Data Platform · Materials Science Database

Ga2Ag5Au12

Alexandria ALEX

Alex-ID: agm003370328 · Space group: C2/m (#12)

Basic Information

Formula
Ga2Ag5Au12
Alex-ID
agm003370328
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
348.43
ų
Cell a
8.8098
Å
Cell b
9.9605
Å
Cell c
6.2350
Å
α angle
129.17
°
β angle
90.00
°
γ angle
116.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga2Ag5Au12
Ga
2.00 · 10.5%
Ag
5.00 · 26.3%
Au
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0500
eV/atom
Formation energy
-0.0468
eV/atom
Corrected total energy
-60.5322
eV
Raw total energy
-60.5322
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1138
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_32_spg12

Decomposition

GaAu2 AgAu AgAu6

Computed at

2022-02-06 20:39:49.419708

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: agm003370328).

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 agm003370328
data_agm003370328
_cell_length_a     8.80978
_cell_length_b     9.96051
_cell_length_c     6.23500
_cell_angle_alpha  129.16514
_cell_angle_beta   90.00000
_cell_angle_gamma  116.24659
_cell_volume       348.42733
_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 0.74003 0.00000 1.00000 1.00000
  Ga2 Ga 0.25997 1.00000 0.00000 1.00000
  Ag1 Ag 0.32421 0.64842 0.73482 1.00000
  Ag2 Ag 0.23773 0.47547 0.99624 1.00000
  Ag3 Ag 0.00000 0.00000 0.50000 1.00000
  Ag4 Ag 0.76227 0.52453 0.00376 1.00000
  Ag5 Ag 0.67579 0.35158 0.26518 1.00000
  Au1 Au 0.11010 0.22020 0.13446 1.00000
  Au2 Au 0.16069 0.79054 0.16935 1.00000
  Au3 Au 0.62985 0.79054 0.16935 1.00000
  Au4 Au 0.05643 0.62839 0.42817 1.00000
  Au5 Au 0.57196 0.62839 0.42817 1.00000
  Au6 Au 0.45414 0.90828 0.62307 1.00000
  Au7 Au 0.54586 0.09172 0.37693 1.00000
  Au8 Au 0.94357 0.37161 0.57183 1.00000
  Au9 Au 0.42804 0.37161 0.57183 1.00000
  Au10 Au 0.83931 0.20946 0.83065 1.00000
  Au11 Au 0.37015 0.20946 0.83065 1.00000
  Au12 Au 0.88990 0.77980 0.86554 1.00000
Get direct link