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GaAg4Au

Alexandria ALEX

Alex-ID: agm005863243 · Space group: Amm2 (#38)

Basic Information

Formula
GaAg4Au
Alex-ID
agm005863243
Elements
3
Sites
6
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
106.05
ų
Cell a
2.9369
Å
Cell b
4.7764
Å
Cell c
7.6891
Å
α angle
90.01
°
β angle
100.52
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaAg4Au
Ga
1.00 · 16.7%
Ag
4.00 · 66.7%
Au
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0437
eV/atom
Formation energy
-0.0311
eV/atom
Corrected total energy
-17.8982
eV
Raw total energy
-17.8982
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2751
eV
DOS at Fermi level
0.9472
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1428_spg38

Decomposition

Ag GaAu

Computed at

2023-08-05 00:44:35.162737

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: agm005863243).

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 agm005863243
data_agm005863243
_cell_length_a     2.93686
_cell_length_b     4.77642
_cell_length_c     7.68906
_cell_angle_alpha  90.00606
_cell_angle_beta   100.52496
_cell_angle_gamma  89.99882
_cell_volume       106.04504
_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 0.39021 0.50237 0.02750 1.00000
  Ag1 Ag 0.28089 0.00281 0.80893 1.00000
  Ag2 Ag 0.94272 0.00253 0.13810 1.00000
  Ag3 Ag 0.06064 0.50282 0.35874 1.00000
  Ag4 Ag 0.73094 0.50286 0.70243 1.00000
  Au1 Au 0.61358 0.00290 0.47547 1.00000
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