Navigation

HEAS Data Platform · Materials Science Database

Li2AlH6Au

Alexandria ALEX

Alex-ID: agm007185455 · Space group: C2/m (#12)

Basic Information

Formula
Li2AlH6Au
Alex-ID
agm007185455
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
98.25
ų
Cell a
5.3423
Å
Cell b
4.9344
Å
Cell c
4.9196
Å
α angle
107.02
°
β angle
112.08
°
γ angle
110.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2AlH6Au
Li
2.00 · 20.0%
Al
1.00 · 10.0%
H
6.00 · 60.0%
Au
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1006
eV/atom
Formation energy
-0.1941
eV/atom
Corrected total energy
-32.2297
eV
Raw total energy
-32.2297
eV

Electronic Structure

Indirect band gap
2.4711
eV
Direct band gap
2.7435
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_17_spg2

Decomposition

AlH9 Li3AlH6 LiH9 LiAlAu2

Computed at

2024-01-28 01:24:26.154623

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: agm007185455).

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 agm007185455
data_agm007185455
_cell_length_a     5.34229
_cell_length_b     4.93439
_cell_length_c     4.91961
_cell_angle_alpha  107.02406
_cell_angle_beta   112.08319
_cell_angle_gamma  110.45136
_cell_volume       98.24800
_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
  Li1 Li 0.76262 0.52823 0.26563 1.00000
  Li2 Li 0.23738 0.47177 0.73437 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  H1 H 0.16957 0.99818 0.42574 1.00000
  H2 H 0.97925 0.30379 0.24846 1.00000
  H3 H 0.83043 0.00182 0.57426 1.00000
  H4 H 0.32322 0.30205 0.05288 1.00000
  H5 H 0.02075 0.69621 0.75154 1.00000
  H6 H 0.67678 0.69795 0.94712 1.00000
  Au1 Au 0.50000 0.00000 0.50000 1.00000
Get direct link