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Ga2Ag3Au4

Alexandria ALEX

Alex-ID: agm003332736 · Space group: C2/m (#12)

Basic Information

Formula
Ga2Ag3Au4
Alex-ID
agm003332736
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
159.63
ų
Cell a
4.2895
Å
Cell b
4.7554
Å
Cell c
8.8169
Å
α angle
84.62
°
β angle
90.00
°
γ angle
116.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga2Ag3Au4
Ga
2.00 · 22.2%
Ag
3.00 · 33.3%
Au
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0546
eV/atom
Formation energy
-0.0689
eV/atom
Corrected total energy
-28.3416
eV
Raw total energy
-28.3416
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3368
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_138_spg12

Decomposition

AgAu Ag2Au GaAu

Computed at

2022-01-27 03:24:35.931230

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: agm003332736).

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 agm003332736
data_agm003332736
_cell_length_a     4.28952
_cell_length_b     4.75535
_cell_length_c     8.81694
_cell_angle_alpha  84.62201
_cell_angle_beta   90.00000
_cell_angle_gamma  116.80920
_cell_volume       159.63064
_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 0.33622 0.67243 0.21012 1.00000
  Ga2 Ga 0.66378 0.32757 0.78988 1.00000
  Ag1 Ag 0.33870 0.67739 0.54014 1.00000
  Ag2 Ag 0.00000 0.00000 0.00000 1.00000
  Ag3 Ag 0.66130 0.32261 0.45986 1.00000
  Au1 Au 0.67054 0.34108 0.12799 1.00000
  Au2 Au 0.01038 0.02077 0.66975 1.00000
  Au3 Au 0.98962 0.97923 0.33025 1.00000
  Au4 Au 0.32946 0.65892 0.87201 1.00000
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