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LiAlZnH6

Alexandria ALEX

Alex-ID: agm098470548 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
LiAlZnH6
Alex-ID
agm098470548
Elements
4
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
79.15
ų
Cell a
4.8024
Å
Cell b
4.8124
Å
Cell c
4.7208
Å
α angle
60.68
°
β angle
60.67
°
γ angle
62.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAlZnH6
Li
1.00 · 11.1%
Al
1.00 · 11.1%
Zn
1.00 · 11.1%
H
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0825
eV/atom
Formation energy
-0.0994
eV/atom
Corrected total energy
-27.2706
eV
Raw total energy
-27.2706
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
1.1164
eV
DOS at Fermi level
0.1662
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_20_spg1

Decomposition

Li3AlH6 AlH3 ZnH2

Computed at

2025-04-28 17:34:36

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: agm098470548).

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 agm098470548
data_agm098470548
_cell_length_a     4.80244
_cell_length_b     4.81243
_cell_length_c     4.72076
_cell_angle_alpha  60.68178
_cell_angle_beta   60.66801
_cell_angle_gamma  62.17819
_cell_volume       79.15351
_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 0.78856 0.78669 0.49270 1.00000
  Al1 Al 0.04366 0.04369 0.76884 1.00000
  Zn1 Zn 0.53334 0.53198 0.27790 1.00000
  H1 H 0.73074 0.21735 0.08917 1.00000
  H2 H 0.21009 0.74055 0.09696 1.00000
  H3 H 0.85610 0.35683 0.46704 1.00000
  H4 H 0.36297 0.84668 0.47743 1.00000
  H5 H 0.79652 0.79684 0.89098 1.00000
  H6 H 0.28465 0.28603 0.65476 1.00000
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