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LiZnH5

Alexandria ALEX

Alex-ID: agm095967358 · Space group: P1 (#1)

Basic Information

Formula
LiZnH5
Alex-ID
agm095967358
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
141.89
ų
Cell a
5.0500
Å
Cell b
5.3679
Å
Cell c
5.3094
Å
α angle
88.93
°
β angle
86.68
°
γ angle
98.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiZnH5
Li
2.00 · 14.3%
Zn
2.00 · 14.3%
H
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0287
eV/atom
Formation energy
-0.1339
eV/atom
Corrected total energy
-40.6563
eV
Raw total energy
-40.6563
eV

Electronic Structure

Indirect band gap
3.5680
eV
Direct band gap
4.2313
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_2592_spg1

Decomposition

LiH9 ZnH2 LiH

Computed at

2025-05-28 01:52:36

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: agm095967358).

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 agm095967358
data_agm095967358
_cell_length_a     5.05002
_cell_length_b     5.36789
_cell_length_c     5.30944
_cell_angle_alpha  88.93183
_cell_angle_beta   86.67564
_cell_angle_gamma  98.91376
_cell_volume       141.89464
_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 0.04318 0.55152 0.70261 1.00000
  Li2 Li 0.62797 0.18900 0.25564 1.00000
  Zn1 Zn 0.08706 0.95687 0.02567 1.00000
  Zn2 Zn 0.03293 0.07116 0.53604 1.00000
  H1 H 0.34560 0.62256 0.40100 1.00000
  H2 H 0.84744 0.29605 0.51190 1.00000
  H3 H 0.16439 0.67686 0.00367 1.00000
  H4 H 0.59319 0.41720 0.94050 1.00000
  H5 H 0.23995 0.16150 0.76877 1.00000
  H6 H 0.77326 0.99277 0.03690 1.00000
  H7 H 0.88342 0.78580 0.53605 1.00000
  H8 H 0.25614 0.11547 0.26519 1.00000
  H9 H 0.44476 0.63455 0.50403 1.00000
  H10 H 0.66069 0.52869 0.01203 1.00000
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