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Li4H6Pd

Alexandria ALEX

Alex-ID: agm007336235 · Space group: R-3c (#167)

Alexandria Database API

Basic Information

Formula
Li4H6Pd
Alex-ID
agm007336235
Elements
3
Sites
22
Space group
R-3c (#167)
Crystal system
trigonal
Volume
192.83
ų
Cell a
10.0485
Å
Cell b
10.0485
Å
Cell c
10.0485
Å
α angle
27.64
°
β angle
27.64
°
γ angle
27.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4H6Pd
Li
8.00 · 36.4%
H
12.00 · 54.5%
Pd
2.00 · 9.1%

Energy & Stability

Energy above hull
0.0929
eV/atom
Formation energy
-0.3295
eV/atom
Corrected total energy
-71.8219
eV
Raw total energy
-71.8219
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8475
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_469_spg9

Decomposition

LiH9 LiH LiH2Pd

Computed at

2024-02-09 11:09:29

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: agm007336235).

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 agm007336235
data_agm007336235
_cell_length_a     10.04854
_cell_length_b     10.04854
_cell_length_c     10.04854
_cell_angle_alpha  27.64418
_cell_angle_beta   27.64418
_cell_angle_gamma  27.64418
_cell_volume       192.82889
_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 0.08784 0.08784 0.08784 1.00000
  Li2 Li 0.58784 0.58784 0.58784 1.00000
  Li3 Li 0.68281 0.68281 0.68281 1.00000
  Li4 Li 0.18281 0.18281 0.18281 1.00000
  Li5 Li 0.41216 0.41216 0.41216 1.00000
  Li6 Li 0.91216 0.91216 0.91216 1.00000
  Li7 Li 0.81719 0.81719 0.81719 1.00000
  Li8 Li 0.31719 0.31719 0.31719 1.00000
  H1 H 0.80105 0.22038 0.59164 1.00000
  H2 H 0.72038 0.30105 0.09164 1.00000
  H3 H 0.09164 0.72038 0.30105 1.00000
  H4 H 0.22038 0.59164 0.80105 1.00000
  H5 H 0.30105 0.09164 0.72038 1.00000
  H6 H 0.59164 0.80105 0.22038 1.00000
  H7 H 0.40836 0.19895 0.77962 1.00000
  H8 H 0.69895 0.90836 0.27962 1.00000
  H9 H 0.90836 0.27962 0.69895 1.00000
  H10 H 0.77962 0.40836 0.19895 1.00000
  H11 H 0.19895 0.77962 0.40836 1.00000
  H12 H 0.27962 0.69895 0.90836 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.50000 0.50000 0.50000 1.00000
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