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Ga5(HAu)2

Alexandria ALEX

Alex-ID: agm007158366 · Space group: P-1 (#2)

Basic Information

Formula
Ga5(HAu)2
Alex-ID
agm007158366
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
166.86
ų
Cell a
4.2941
Å
Cell b
4.6893
Å
Cell c
9.5849
Å
α angle
89.81
°
β angle
102.02
°
γ angle
117.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga5(HAu)2
Ga
5.00 · 55.6%
H
2.00 · 22.2%
Au
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1447
eV/atom
Formation energy
-0.0156
eV/atom
Corrected total energy
-28.3216
eV
Raw total energy
-28.3216
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.1924
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_164_spg12

Decomposition

Ga5Au GaH6 Ga2Au

Computed at

2024-06-24 12:02:22.407470

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: agm007158366).

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 agm007158366
data_agm007158366
_cell_length_a     4.29407
_cell_length_b     4.68933
_cell_length_c     9.58492
_cell_angle_alpha  89.81370
_cell_angle_beta   102.02031
_cell_angle_gamma  117.26154
_cell_volume       166.86027
_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 0.19925 0.55644 0.84104 1.00000
  Ga2 Ga 0.80075 0.44356 0.15896 1.00000
  Ga3 Ga 0.71290 0.96899 0.42227 1.00000
  Ga4 Ga 0.28710 0.03101 0.57773 1.00000
  Ga5 Ga 0.00000 0.00000 0.00000 1.00000
  H1 H 0.36457 0.72303 0.50912 1.00000
  H2 H 0.63543 0.27697 0.49088 1.00000
  Au1 Au 0.48068 0.80892 0.15355 1.00000
  Au2 Au 0.51932 0.19108 0.84645 1.00000
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