Navigation

HEAS Data Platform · Materials Science Database

GaH4Au

Alexandria ALEX

Alex-ID: agm007358755 · Space group: P-1 (#2)

Basic Information

Formula
GaH4Au
Alex-ID
agm007358755
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
165.14
ų
Cell a
5.0002
Å
Cell b
5.9801
Å
Cell c
6.8546
Å
α angle
77.06
°
β angle
80.85
°
γ angle
55.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaH4Au
Ga
2.00 · 16.7%
H
8.00 · 66.7%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1773
eV/atom
Formation energy
0.1024
eV/atom
Corrected total energy
-37.3027
eV
Raw total energy
-37.3027
eV

Electronic Structure

Indirect band gap
1.1321
eV
Direct band gap
1.6323
eV
DOS at Fermi level
-0.0025
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_98_spg12

Decomposition

H6Au Ga2Au H2

Computed at

2024-02-08 00:50:07

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: agm007358755).

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 agm007358755
data_agm007358755
_cell_length_a     5.00023
_cell_length_b     5.98013
_cell_length_c     6.85461
_cell_angle_alpha  77.05518
_cell_angle_beta   80.85290
_cell_angle_gamma  55.83036
_cell_volume       165.13543
_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 0.10103 0.63713 0.73582 1.00000
  Ga2 Ga 0.89897 0.36287 0.26418 1.00000
  H1 H 0.05151 0.89740 0.80835 1.00000
  H2 H 0.45513 0.31603 0.85690 1.00000
  H3 H 0.86721 0.53275 0.81787 1.00000
  H4 H 0.04353 0.24937 0.50985 1.00000
  H5 H 0.95647 0.75063 0.49015 1.00000
  H6 H 0.13279 0.46725 0.18213 1.00000
  H7 H 0.54487 0.68397 0.14310 1.00000
  H8 H 0.94849 0.10260 0.19165 1.00000
  Au1 Au 0.26673 0.70877 0.32177 1.00000
  Au2 Au 0.73327 0.29123 0.67823 1.00000
Get direct link