Navigation

HEAS Data Platform · Materials Science Database

LiZnH4Au

Alexandria ALEX

Alex-ID: agm006931335 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
LiZnH4Au
Alex-ID
agm006931335
Elements
4
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
170.89
ų
Cell a
5.5436
Å
Cell b
5.5436
Å
Cell c
5.8829
Å
α angle
86.42
°
β angle
86.42
°
γ angle
71.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiZnH4Au
Li
2.00 · 14.3%
Zn
2.00 · 14.3%
H
8.00 · 57.1%
Au
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1858
eV/atom
Formation energy
-0.0269
eV/atom
Corrected total energy
-39.2329
eV
Raw total energy
-39.2329
eV

Electronic Structure

Indirect band gap
2.1039
eV
Direct band gap
2.1290
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_1406_spg15

Decomposition

LiZn3Au2 LiH9 LiZn5Au6 LiH

Computed at

2024-01-27 14:42:58.935764

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: agm006931335).

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 agm006931335
data_agm006931335
_cell_length_a     5.54356
_cell_length_b     5.54356
_cell_length_c     5.88285
_cell_angle_alpha  86.42079
_cell_angle_beta   86.42079
_cell_angle_gamma  71.45387
_cell_volume       170.89008
_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 0.38143 0.61857 0.75000 1.00000
  Li2 Li 0.61857 0.38143 0.25000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.00000 0.50000 1.00000
  H1 H 0.50715 0.29690 0.95586 1.00000
  H2 H 0.01951 0.74062 0.89058 1.00000
  H3 H 0.25938 0.98049 0.60942 1.00000
  H4 H 0.70310 0.49285 0.54414 1.00000
  H5 H 0.29690 0.50715 0.45586 1.00000
  H6 H 0.98049 0.25938 0.10942 1.00000
  H7 H 0.74062 0.01951 0.39058 1.00000
  H8 H 0.49285 0.70310 0.04414 1.00000
  Au1 Au 0.50000 0.00000 0.00000 1.00000
  Au2 Au 0.00000 0.50000 0.50000 1.00000
Get direct link