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AlGa(H4Au)2

Alexandria ALEX

Alex-ID: agm007614997 · Space group: P1 (#1)

Basic Information

Formula
AlGa(H4Au)2
Alex-ID
agm007614997
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
156.40
ų
Cell a
5.1253
Å
Cell b
4.5952
Å
Cell c
8.6840
Å
α angle
91.31
°
β angle
72.16
°
γ angle
55.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlGa(H4Au)2
Al
1.00 · 8.3%
Ga
1.00 · 8.3%
H
8.00 · 66.7%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1672
eV/atom
Formation energy
0.0611
eV/atom
Corrected total energy
-38.5140
eV
Raw total energy
-38.5140
eV

Electronic Structure

Indirect band gap
1.0823
eV
Direct band gap
1.7856
eV
DOS at Fermi level
-0.0013
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_2051_spg1

Decomposition

AlH9 Al2GaAu3 GaAu H6Au

Computed at

2024-02-08 05:52:19

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: agm007614997).

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 agm007614997
data_agm007614997
_cell_length_a     5.12535
_cell_length_b     4.59517
_cell_length_c     8.68401
_cell_angle_alpha  91.31246
_cell_angle_beta   72.16213
_cell_angle_gamma  55.98122
_cell_volume       156.40291
_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
  Al1 Al 0.29621 0.91442 0.08784 1.00000
  Ga1 Ga 0.22297 0.39980 0.60045 1.00000
  H1 H 0.45121 0.17329 0.40827 1.00000
  H2 H 0.73099 0.79707 0.08422 1.00000
  H3 H 0.20133 0.74936 0.65255 1.00000
  H4 H 0.88267 0.26304 0.16588 1.00000
  H5 H 0.48545 0.61009 0.90405 1.00000
  H6 H 0.24928 0.69191 0.24691 1.00000
  H7 H 0.84457 0.48427 0.60563 1.00000
  H8 H 0.13624 0.30764 0.83043 1.00000
  Au1 Au 0.53409 0.22853 0.16505 1.00000
  Au2 Au 0.46499 0.88057 0.74874 1.00000
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