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GaAu

Alexandria ALEX

Alex-ID: agm010156744 · Space group: C2/m (#12)

Basic Information

Formula
GaAu
Alex-ID
agm010156744
Elements
2
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
147.47
ų
Cell a
9.0582
Å
Cell b
9.0582
Å
Cell c
5.0739
Å
α angle
79.25
°
β angle
79.25
°
γ angle
21.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaAu
Ga
4.00 · 50.0%
Au
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1096
eV/atom
Formation energy
-0.1147
eV/atom
Corrected total energy
-26.1441
eV
Raw total energy
-26.1441
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0726
eV
DOS at Fermi level
1.7652
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_1626_spg2

Decomposition

GaAu

Computed at

2024-05-11 08:27:54.892350

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: agm010156744).

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 agm010156744
data_agm010156744
_cell_length_a     9.05818
_cell_length_b     9.05818
_cell_length_c     5.07393
_cell_angle_alpha  79.24635
_cell_angle_beta   79.24635
_cell_angle_gamma  21.14868
_cell_volume       147.47307
_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 0.67632 0.67632 0.63537 1.00000
  Ga2 Ga 0.42906 0.42906 0.83623 1.00000
  Ga3 Ga 0.57094 0.57094 0.16377 1.00000
  Ga4 Ga 0.32368 0.32368 0.36463 1.00000
  Au1 Au 0.80527 0.80527 0.81029 1.00000
  Au2 Au 0.19473 0.19473 0.18971 1.00000
  Au3 Au 0.05315 0.05315 0.69633 1.00000
  Au4 Au 0.94685 0.94685 0.30367 1.00000
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