Navigation

HEAS Data Platform · Materials Science Database

Li5ZnH3

Alexandria ALEX

Alex-ID: agm072302176 · Space group: P6/mmm (#191)

Basic Information

Formula
Li5ZnH3
Alex-ID
agm072302176
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
102.48
ų
Cell a
4.6310
Å
Cell b
4.6310
Å
Cell c
5.5178
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5ZnH3
Li
5.00 · 55.6%
Zn
1.00 · 11.1%
H
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1591
eV/atom
Formation energy
-0.2090
eV/atom
Corrected total energy
-22.4474
eV
Raw total energy
-22.4474
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.4110
eV
DOS at Fermi level
1.6209
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1064_spg191

Decomposition

Li2Zn LiH

Computed at

2024-09-24 10:16:49.433510

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: agm072302176).

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 agm072302176
data_agm072302176
_cell_length_a     4.63104
_cell_length_b     4.63104
_cell_length_c     5.51776
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       102.48282
_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 0.00000 0.00000 0.50000 1.00000
  Li2 Li 0.66667 0.33333 0.73092 1.00000
  Li3 Li 0.33333 0.66667 0.26908 1.00000
  Li4 Li 0.33333 0.66667 0.73092 1.00000
  Li5 Li 0.66667 0.33333 0.26908 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  H2 H 0.50000 0.00000 0.50000 1.00000
  H3 H 0.00000 0.50000 0.50000 1.00000
Get direct link