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LiZnH4

Alexandria ALEX

Alex-ID: agm007432844 · Space group: P-1 (#2)

Basic Information

Formula
LiZnH4
Alex-ID
agm007432844
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
115.92
ų
Cell a
4.6858
Å
Cell b
5.1026
Å
Cell c
5.1209
Å
α angle
98.52
°
β angle
100.40
°
γ angle
101.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiZnH4
Li
2.00 · 16.7%
Zn
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0193
eV/atom
Formation energy
-0.1659
eV/atom
Corrected total energy
-34.2927
eV
Raw total energy
-34.2927
eV

Electronic Structure

Indirect band gap
3.5135
eV
Direct band gap
3.8252
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_801_spg2

Decomposition

LiH9 ZnH2 LiH

Computed at

2024-02-09 00:20:30

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: agm007432844).

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 agm007432844
data_agm007432844
_cell_length_a     4.68576
_cell_length_b     5.10256
_cell_length_c     5.12095
_cell_angle_alpha  98.52025
_cell_angle_beta   100.40389
_cell_angle_gamma  101.31925
_cell_volume       115.92366
_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 0.59110 0.35695 0.08748 1.00000
  Li2 Li 0.40918 0.80960 0.82920 1.00000
  Zn1 Zn 0.97641 0.21241 0.68212 1.00000
  Zn2 Zn 0.02392 0.95441 0.23505 1.00000
  H1 H 0.08362 0.90743 0.57404 1.00000
  H2 H 0.33365 0.02432 0.13605 1.00000
  H3 H 0.25018 0.45052 0.86206 1.00000
  H4 H 0.91661 0.25931 0.34300 1.00000
  H5 H 0.66646 0.14228 0.78065 1.00000
  H6 H 0.75018 0.71627 0.05488 1.00000
  H7 H 0.55761 0.64294 0.44952 1.00000
  H8 H 0.44109 0.52356 0.46594 1.00000
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