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Ga3Au4

Alexandria ALEX

Alex-ID: agm010135628 · Space group: C2/m (#12)

Basic Information

Formula
Ga3Au4
Alex-ID
agm010135628
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
136.90
ų
Cell a
5.6821
Å
Cell b
5.6821
Å
Cell c
8.2698
Å
α angle
55.40
°
β angle
55.40
°
γ angle
40.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga3Au4
Ga
3.00 · 42.9%
Au
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0744
eV/atom
Formation energy
-0.1305
eV/atom
Corrected total energy
-23.1107
eV
Raw total energy
-23.1107
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0490
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_267_spg12

Decomposition

GaAu GaAu2

Computed at

2024-03-14 20:50:33.885432

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: agm010135628).

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 agm010135628
data_agm010135628
_cell_length_a     5.68212
_cell_length_b     5.68212
_cell_length_c     8.26983
_cell_angle_alpha  55.40003
_cell_angle_beta   55.40003
_cell_angle_gamma  40.06011
_cell_volume       136.90231
_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 0.71120 0.71120 0.69231 1.00000
  Ga2 Ga 0.50000 0.50000 0.50000 1.00000
  Ga3 Ga 0.28880 0.28880 0.30769 1.00000
  Au1 Au 0.75319 0.75319 0.12260 1.00000
  Au2 Au 0.24681 0.24681 0.87740 1.00000
  Au3 Au 0.03497 0.03497 0.70697 1.00000
  Au4 Au 0.96503 0.96503 0.29303 1.00000
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