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Ga2H7Au

Alexandria ALEX

Alex-ID: agm006200942 · Space group: P1 (#1)

Basic Information

Formula
Ga2H7Au
Alex-ID
agm006200942
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
132.53
ų
Cell a
9.0399
Å
Cell b
7.3897
Å
Cell c
5.3929
Å
α angle
138.79
°
β angle
41.65
°
γ angle
143.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga2H7Au
H
7.00 · 70.0%
Au
1.00 · 10.0%
Ga
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1623
eV/atom
Formation energy
0.0923
eV/atom
Corrected total energy
-31.0908
eV
Raw total energy
-31.0908
eV

Electronic Structure

Indirect band gap
2.9382
eV
Direct band gap
2.9823
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_818_spg5

Decomposition

Ga2Au H2

Computed at

2024-01-01 12:34:10

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: agm006200942).

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 agm006200942
data_agm006200942
_cell_length_a     9.03992
_cell_length_b     7.38969
_cell_length_c     5.39291
_cell_angle_alpha  138.79344
_cell_angle_beta   41.64678
_cell_angle_gamma  143.08153
_cell_volume       132.53404
_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 0.99871 0.54750 0.88155 1.00000
  H2 H 0.94966 0.16446 0.08219 1.00000
  H3 H 0.55363 0.58001 0.71354 1.00000
  H4 H 0.18117 0.13979 0.20734 1.00000
  H5 H 0.43212 0.88126 0.47875 1.00000
  H6 H 0.48489 0.03543 0.05130 1.00000
  H7 H 0.71425 0.65767 0.08842 1.00000
  Au1 Au 0.97081 0.34288 0.96628 1.00000
  Ga1 Ga 0.29615 0.94265 0.96622 1.00000
  Ga2 Ga 0.65100 0.76573 0.03257 1.00000
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