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GaAu

Alexandria ALEX

Alex-ID: agm002065656 · Space group: C2 (#5)

Basic Information

Formula
GaAu
Alex-ID
agm002065656
Elements
2
Sites
2
Space group
C2 (#5)
Crystal system
monoclinic
Volume
38.24
ų
Cell a
3.0106
Å
Cell b
2.9994
Å
Cell c
4.7037
Å
α angle
72.15
°
β angle
71.74
°
γ angle
79.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaAu
Ga
1.00 · 50.0%
Au
1.00 · 50.0%

Energy & Stability

Energy above hull
0.0934
eV/atom
Formation energy
-0.1309
eV/atom
Corrected total energy
-6.5684
eV
Raw total energy
-6.5684
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2565
eV
DOS at Fermi level
0.6715
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_1076_spg5

Decomposition

GaAu

Computed at

2021-11-04 11:59:46.228811

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: agm002065656).

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 agm002065656
data_agm002065656
_cell_length_a     3.01061
_cell_length_b     2.99944
_cell_length_c     4.70366
_cell_angle_alpha  72.14673
_cell_angle_beta   71.74216
_cell_angle_gamma  79.76966
_cell_volume       38.23745
_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 0.03671 0.66162 0.30805 1.00000
  Au1 Au 0.70414 0.99766 0.80914 1.00000
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