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LiZnH6Pd

Alexandria ALEX

Alex-ID: agm007116342 · Space group: C2 (#5)

Basic Information

Formula
LiZnH6Pd
Alex-ID
agm007116342
Elements
4
Sites
9
Space group
C2 (#5)
Crystal system
monoclinic
Volume
80.83
ų
Cell a
4.6065
Å
Cell b
4.6065
Å
Cell c
4.4934
Å
α angle
78.42
°
β angle
78.42
°
γ angle
114.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiZnH6Pd
Li
1.00 · 11.1%
Zn
1.00 · 11.1%
H
6.00 · 66.7%
Pd
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1733
eV/atom
Formation energy
-0.0720
eV/atom
Corrected total energy
-28.4709
eV
Raw total energy
-28.4709
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5326
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_670_spg1

Decomposition

LiH9 LiH ZnPd

Computed at

2024-01-28 01:54:08.131579

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: agm007116342).

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 agm007116342
data_agm007116342
_cell_length_a     4.60648
_cell_length_b     4.60648
_cell_length_c     4.49341
_cell_angle_alpha  78.42069
_cell_angle_beta   78.42069
_cell_angle_gamma  114.18083
_cell_volume       80.82875
_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 0.65905 0.34095 0.00000 1.00000
  Zn1 Zn 0.11379 0.88621 0.50000 1.00000
  H1 H 0.53578 0.88792 0.20844 1.00000
  H2 H 0.11208 0.46422 0.79156 1.00000
  H3 H 0.68113 0.74524 0.72987 1.00000
  H4 H 0.37659 0.04942 0.73070 1.00000
  H5 H 0.25476 0.31887 0.27013 1.00000
  H6 H 0.95058 0.62341 0.26930 1.00000
  Pd1 Pd 0.31398 0.68602 0.00000 1.00000
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