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LiHPd4

Alexandria ALEX

Alex-ID: agm005805872 · Space group: C2/c (#15)

Basic Information

Formula
LiHPd4
Alex-ID
agm005805872
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
156.35
ų
Cell a
7.1430
Å
Cell b
4.8633
Å
Cell c
5.3006
Å
α angle
62.69
°
β angle
82.23
°
γ angle
72.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiHPd4
Li
2.00 · 16.7%
H
2.00 · 16.7%
Pd
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0684
eV/atom
Formation energy
-0.1987
eV/atom
Corrected total energy
-54.2344
eV
Raw total energy
-54.2344
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0372
eV
DOS at Fermi level
12.0463
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_2460_spg15

Decomposition

LiHPd3 LiH2Pd3 LiPd7

Computed at

2023-07-10 02:52:06.785548

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: agm005805872).

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 agm005805872
data_agm005805872
_cell_length_a     7.14302
_cell_length_b     4.86330
_cell_length_c     5.30062
_cell_angle_alpha  62.69395
_cell_angle_beta   82.23283
_cell_angle_gamma  72.86443
_cell_volume       156.35468
_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 0.75000 0.41051 0.17899 1.00000
  Li2 Li 0.25000 0.58949 0.82101 1.00000
  H1 H 0.25000 0.98406 0.03189 1.00000
  H2 H 0.75000 0.01594 0.96811 1.00000
  Pd1 Pd 0.65139 0.44381 0.68758 1.00000
  Pd2 Pd 0.05099 0.25057 0.76709 1.00000
  Pd3 Pd 0.84861 0.86861 0.68758 1.00000
  Pd4 Pd 0.44900 0.98234 0.76709 1.00000
  Pd5 Pd 0.55100 0.01766 0.23291 1.00000
  Pd6 Pd 0.15139 0.13139 0.31242 1.00000
  Pd7 Pd 0.94901 0.74943 0.23291 1.00000
  Pd8 Pd 0.34861 0.55619 0.31242 1.00000
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