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GaH7Au2

Alexandria ALEX

Alex-ID: agm006199899 · Space group: P1 (#1)

Basic Information

Formula
GaH7Au2
Alex-ID
agm006199899
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
127.58
ų
Cell a
7.4102
Å
Cell b
3.1026
Å
Cell c
6.7596
Å
α angle
63.41
°
β angle
77.85
°
γ angle
101.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaH7Au2
H
7.00 · 70.0%
Au
2.00 · 20.0%
Ga
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1383
eV/atom
Formation energy
0.0736
eV/atom
Corrected total energy
-31.5262
eV
Raw total energy
-31.5262
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.5102
eV
DOS at Fermi level
0.5005
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_530_spg2

Decomposition

H6Au Ga2Au GaAu

Computed at

2023-11-18 17:15:07

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: agm006199899).

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 agm006199899
data_agm006199899
_cell_length_a     7.41020
_cell_length_b     3.10264
_cell_length_c     6.75955
_cell_angle_alpha  63.41176
_cell_angle_beta   77.84771
_cell_angle_gamma  101.90265
_cell_volume       127.58364
_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
  H1 H 0.50104 0.68729 0.56493 1.00000
  H2 H 0.25088 0.62662 0.03915 1.00000
  H3 H 0.90677 0.19048 0.31248 1.00000
  H4 H 0.11378 0.01644 0.59277 1.00000
  H5 H 0.51323 0.81437 0.43501 1.00000
  H6 H 0.21261 0.07524 0.50923 1.00000
  H7 H 0.94894 0.09128 0.89629 1.00000
  Au1 Au 0.69969 0.93028 0.95708 1.00000
  Au2 Au 0.36858 0.20367 0.02098 1.00000
  Ga1 Ga 0.98448 0.86433 0.17208 1.00000
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