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LiH6Pd7

Alexandria ALEX

Alex-ID: agm005583498 · Space group: P1 (#1)

Basic Information

Formula
LiH6Pd7
Alex-ID
agm005583498
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
135.96
ų
Cell a
4.9847
Å
Cell b
4.9944
Å
Cell c
7.6369
Å
α angle
49.29
°
β angle
71.02
°
γ angle
80.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiH6Pd7
Li
1.00 · 7.1%
H
6.00 · 42.9%
Pd
7.00 · 50.0%

Energy & Stability

Energy above hull
0.0196
eV/atom
Formation energy
-0.2143
eV/atom
Corrected total energy
-60.7025
eV
Raw total energy
-60.7025
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4620
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C7_67_spg1

Decomposition

LiH2Pd3 HPd

Computed at

2023-06-08 21:50:55.973517

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: agm005583498).

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 agm005583498
data_agm005583498
_cell_length_a     4.98467
_cell_length_b     4.99439
_cell_length_c     7.63687
_cell_angle_alpha  49.29379
_cell_angle_beta   71.01542
_cell_angle_gamma  80.64009
_cell_volume       135.95986
_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 0.08307 0.02234 0.94453 1.00000
  H1 H 0.78293 0.06704 0.76946 1.00000
  H2 H 0.34623 0.22500 0.38200 1.00000
  H3 H 0.80193 0.55295 0.28804 1.00000
  H4 H 0.31336 0.53157 0.59636 1.00000
  H5 H 0.31699 0.65081 0.88133 1.00000
  H6 H 0.36756 0.00168 0.12628 1.00000
  Pd1 Pd 0.09383 0.26418 0.19111 1.00000
  Pd2 Pd 0.58497 0.13033 0.57099 1.00000
  Pd3 Pd 0.58434 0.38550 0.81728 1.00000
  Pd4 Pd 0.59721 0.63834 0.06914 1.00000
  Pd5 Pd 0.08534 0.51368 0.44483 1.00000
  Pd6 Pd 0.59619 0.88984 0.31640 1.00000
  Pd7 Pd 0.08158 0.76225 0.69569 1.00000
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