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LiCu2H6Pd

Alexandria ALEX

Alex-ID: agm007534849 · Space group: C2 (#5)

Basic Information

Formula
LiCu2H6Pd
Alex-ID
agm007534849
Elements
4
Sites
10
Space group
C2 (#5)
Crystal system
monoclinic
Volume
85.41
ų
Cell a
4.7719
Å
Cell b
5.0032
Å
Cell c
4.7050
Å
α angle
116.91
°
β angle
76.30
°
γ angle
121.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCu2H6Pd
Li
1.00 · 10.0%
Cu
2.00 · 20.0%
H
6.00 · 60.0%
Pd
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1116
eV/atom
Formation energy
-0.0745
eV/atom
Corrected total energy
-35.6099
eV
Raw total energy
-35.6099
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0336
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1472_spg1

Decomposition

LiH2Pd CuH4 Cu

Computed at

2024-02-09 10:53:14

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: agm007534849).

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 agm007534849
data_agm007534849
_cell_length_a     4.77193
_cell_length_b     5.00324
_cell_length_c     4.70497
_cell_angle_alpha  116.90619
_cell_angle_beta   76.29877
_cell_angle_gamma  121.50343
_cell_volume       85.40720
_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 0.63471 0.31566 0.04628 1.00000
  Cu1 Cu 0.96390 0.48294 0.54844 1.00000
  Cu2 Cu 0.96159 0.97999 0.05241 1.00000
  H1 H 0.64178 0.60353 0.79433 1.00000
  H2 H 0.25388 0.86281 0.85650 1.00000
  H3 H 0.01173 0.28996 0.73986 1.00000
  H4 H 0.25432 0.39133 0.23978 1.00000
  H5 H 0.64114 0.03845 0.30405 1.00000
  H6 H 0.00938 0.72171 0.35482 1.00000
  Pd1 Pd 0.30437 0.65202 0.04834 1.00000
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