Navigation

HEAS Data Platform · Materials Science Database

LiU(H3Pd)2

Alexandria ALEX

Alex-ID: agm007461300 · Space group: C2/c (#15)

Basic Information

Formula
LiU(H3Pd)2
Alex-ID
agm007461300
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
189.00
ų
Cell a
5.9887
Å
Cell b
5.9887
Å
Cell c
5.6809
Å
α angle
78.39
°
β angle
78.39
°
γ angle
101.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiU(H3Pd)2
Li
2.00 · 10.0%
U
2.00 · 10.0%
H
12.00 · 60.0%
Pd
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0840
eV/atom
Formation energy
-0.2779
eV/atom
Corrected total energy
-91.6099
eV
Raw total energy
-91.6099
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
15.4800
Total magnetisation
4.7834
μB

Additional Information

Prototype ID

ABC2D6_420_spg15

Decomposition

UPd5 LiH2Pd U4H15 HPd

Computed at

2024-08-07 22:04:46.937376

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: agm007461300).

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 agm007461300
data_agm007461300
_cell_length_a     5.98868
_cell_length_b     5.98868
_cell_length_c     5.68088
_cell_angle_alpha  78.38992
_cell_angle_beta   78.38992
_cell_angle_gamma  101.80433
_cell_volume       189.00459
_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 0.42469 0.57531 0.25000 1.00000
  Li2 Li 0.57531 0.42469 0.75000 1.00000
  U1 U 0.82811 0.17189 0.25000 1.00000
  U2 U 0.17189 0.82811 0.75000 1.00000
  H1 H 0.45446 0.90161 0.37703 1.00000
  H2 H 0.09839 0.54554 0.12297 1.00000
  H3 H 0.54554 0.09839 0.62297 1.00000
  H4 H 0.90161 0.45446 0.87703 1.00000
  H5 H 0.16173 0.17768 0.45033 1.00000
  H6 H 0.82232 0.83827 0.04967 1.00000
  H7 H 0.83827 0.82232 0.54967 1.00000
  H8 H 0.17768 0.16173 0.95033 1.00000
  H9 H 0.54408 0.31525 0.11062 1.00000
  H10 H 0.68475 0.45592 0.38938 1.00000
  H11 H 0.45592 0.68475 0.88938 1.00000
  H12 H 0.31525 0.54408 0.61062 1.00000
  Pd1 Pd 0.06039 0.31805 0.67641 1.00000
  Pd2 Pd 0.68195 0.93961 0.82359 1.00000
  Pd3 Pd 0.93961 0.68195 0.32359 1.00000
  Pd4 Pd 0.31805 0.06039 0.17641 1.00000
Get direct link