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Ga2H5Au2

Alexandria ALEX

Alex-ID: agm007369076 · Space group: Pm (#6)

Basic Information

Formula
Ga2H5Au2
Alex-ID
agm007369076
Elements
3
Sites
9
Space group
Pm (#6)
Crystal system
monoclinic
Volume
108.04
ų
Cell a
2.8344
Å
Cell b
3.5085
Å
Cell c
10.8990
Å
α angle
89.71
°
β angle
85.43
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga2H5Au2
Ga
2.00 · 22.2%
H
5.00 · 55.6%
Au
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2471
eV/atom
Formation energy
0.1473
eV/atom
Corrected total energy
-27.4863
eV
Raw total energy
-27.4863
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.1042
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_1551_spg160

Decomposition

H6Au Ga2Au GaAu

Computed at

2024-02-09 06:30:24

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: agm007369076).

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 agm007369076
data_agm007369076
_cell_length_a     2.83436
_cell_length_b     3.50851
_cell_length_c     10.89904
_cell_angle_alpha  89.71229
_cell_angle_beta   85.43387
_cell_angle_gamma  89.98707
_cell_volume       108.03867
_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 0.33983 0.27303 0.30683 1.00000
  Ga2 Ga 0.68381 0.78298 0.67275 1.00000
  H1 H 0.21384 0.78494 0.57382 1.00000
  H2 H 0.80766 0.27127 0.40479 1.00000
  H3 H 0.68790 0.28318 0.65858 1.00000
  H4 H 0.33801 0.77280 0.31159 1.00000
  H5 H 0.89667 0.77595 0.10037 1.00000
  Au1 Au 0.12408 0.77980 0.87950 1.00000
  Au2 Au 0.90819 0.27606 0.09177 1.00000
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