Navigation

HEAS Data Platform · Materials Science Database

GaH6Au

Alexandria ALEX

Alex-ID: agm076182907 · Space group: P1 (#1)

Basic Information

Formula
GaH6Au
Alex-ID
agm076182907
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
98.92
ų
Cell a
5.0326
Å
Cell b
4.6591
Å
Cell c
4.8265
Å
α angle
65.10
°
β angle
74.51
°
γ angle
84.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaH6Au
Ga
1.00 · 12.5%
H
6.00 · 75.0%
Au
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1863
eV/atom
Formation energy
0.1302
eV/atom
Corrected total energy
-24.7037
eV
Raw total energy
-24.7037
eV

Electronic Structure

Indirect band gap
3.2752
eV
Direct band gap
3.6644
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_5_spg149

Decomposition

H6Au Ga2Au H2

Computed at

2025-06-26 00:31:11

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: agm076182907).

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 agm076182907
data_agm076182907
_cell_length_a     5.03264
_cell_length_b     4.65909
_cell_length_c     4.82652
_cell_angle_alpha  65.10244
_cell_angle_beta   74.50785
_cell_angle_gamma  84.14152
_cell_volume       98.91544
_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 0.27937 0.36883 0.26854 1.00000
  H1 H 0.73767 0.85193 0.02418 1.00000
  H2 H 0.96428 0.52164 0.41792 1.00000
  H3 H 0.42314 0.26702 0.54257 1.00000
  H4 H 0.86149 0.27788 0.99905 1.00000
  H5 H 0.14742 0.98793 0.39420 1.00000
  H6 H 0.39730 0.55309 0.90891 1.00000
  Au1 Au 0.93933 0.92168 0.19463 1.00000
Get direct link