Navigation

HEAS Data Platform · Materials Science Database

AlH4Au

Alexandria ALEX

Alex-ID: agm079321370 · Space group: R3m (#160)

Basic Information

Formula
AlH4Au
Alex-ID
agm079321370
Elements
3
Sites
18
Space group
R3m (#160)
Crystal system
trigonal
Volume
198.79
ų
Cell a
6.0005
Å
Cell b
6.0005
Å
Cell c
6.0005
Å
α angle
75.67
°
β angle
75.67
°
γ angle
75.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlH4Au
Al
3.00 · 16.7%
H
12.00 · 66.7%
Au
3.00 · 16.7%

Energy & Stability

Energy above hull
0.2583
eV/atom
Formation energy
0.1248
eV/atom
Corrected total energy
-57.6995
eV
Raw total energy
-57.6995
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.5701
eV
DOS at Fermi level
0.9493
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_5007_spg160

Decomposition

AlH9 H6Au AlAu

Computed at

2025-06-11 17:40:48

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: agm079321370).

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 agm079321370
data_agm079321370
_cell_length_a     6.00048
_cell_length_b     6.00048
_cell_length_c     6.00048
_cell_angle_alpha  75.67129
_cell_angle_beta   75.67129
_cell_angle_gamma  75.67129
_cell_volume       198.78752
_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 0.97700 0.53754 0.53754 1.00000
  Al2 Al 0.53754 0.97700 0.53754 1.00000
  Al3 Al 0.53754 0.53754 0.97700 1.00000
  H1 H 0.74866 0.43929 0.74866 1.00000
  H2 H 0.12104 0.48610 0.78419 1.00000
  H3 H 0.23126 0.59455 0.23126 1.00000
  H4 H 0.78419 0.48610 0.12104 1.00000
  H5 H 0.12104 0.78419 0.48610 1.00000
  H6 H 0.23126 0.23126 0.59455 1.00000
  H7 H 0.78419 0.12104 0.48610 1.00000
  H8 H 0.74866 0.74866 0.43929 1.00000
  H9 H 0.59455 0.23126 0.23126 1.00000
  H10 H 0.48610 0.12104 0.78419 1.00000
  H11 H 0.43929 0.74866 0.74866 1.00000
  H12 H 0.48610 0.78419 0.12104 1.00000
  Au1 Au 0.51387 0.07722 0.07722 1.00000
  Au2 Au 0.07722 0.51387 0.07722 1.00000
  Au3 Au 0.07722 0.07722 0.51387 1.00000
Get direct link