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GaH7Au2

Alexandria ALEX

Alex-ID: agm006200940 · Space group: P1 (#1)

Basic Information

Formula
GaH7Au2
Alex-ID
agm006200940
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
117.57
ų
Cell a
4.7661
Å
Cell b
7.6339
Å
Cell c
4.9978
Å
α angle
135.47
°
β angle
67.84
°
γ angle
109.28
°

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
0.2142
eV/atom
Formation energy
0.1494
eV/atom
Corrected total energy
-30.7678
eV
Raw total energy
-30.7678
eV

Electronic Structure

Indirect band gap
1.2524
eV
Direct band gap
1.8415
eV
DOS at Fermi level
-0.0003
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_872_spg8

Decomposition

H6Au Ga2Au GaAu

Computed at

2023-11-18 17:26:56

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: agm006200940).

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 agm006200940
data_agm006200940
_cell_length_a     4.76612
_cell_length_b     7.63388
_cell_length_c     4.99782
_cell_angle_alpha  135.47085
_cell_angle_beta   67.83828
_cell_angle_gamma  109.27775
_cell_volume       117.57306
_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 0.99504 0.97569 0.25245 1.00000
  H2 H 0.95182 0.64811 0.57227 1.00000
  H3 H 0.40844 0.56089 0.86621 1.00000
  H4 H 0.11203 0.21994 0.97991 1.00000
  H5 H 0.50595 0.87554 0.44598 1.00000
  H6 H 0.55198 0.04881 0.14587 1.00000
  H7 H 0.87849 0.48029 0.95085 1.00000
  Au1 Au 0.30661 0.12256 0.09030 1.00000
  Au2 Au 0.71099 0.75248 0.01175 1.00000
  Ga1 Ga 0.81105 0.37308 0.15258 1.00000
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