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LiInH6Pd

Alexandria ALEX

Alex-ID: agm007123802 · Space group: Pm (#6)

Basic Information

Formula
LiInH6Pd
Alex-ID
agm007123802
Elements
4
Sites
9
Space group
Pm (#6)
Crystal system
monoclinic
Volume
95.44
ų
Cell a
2.8452
Å
Cell b
5.6292
Å
Cell c
5.9989
Å
α angle
89.99
°
β angle
96.63
°
γ angle
89.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiInH6Pd
Li
1.00 · 11.1%
In
1.00 · 11.1%
H
6.00 · 66.7%
Pd
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1159
eV/atom
Formation energy
-0.1160
eV/atom
Corrected total energy
-30.3584
eV
Raw total energy
-30.3584
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1747
eV
DOS at Fermi level
0.5660
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_994_spg6

Decomposition

LiH2Pd In3Pd2 LiH9 LiH

Computed at

2025-05-28 02:42:39

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: agm007123802).

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 agm007123802
data_agm007123802
_cell_length_a     2.84521
_cell_length_b     5.62921
_cell_length_c     5.99886
_cell_angle_alpha  89.98980
_cell_angle_beta   96.62523
_cell_angle_gamma  89.91781
_cell_volume       95.43760
_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 0.02514 0.55529 0.05105 1.00000
  In1 In 0.03095 0.05571 0.55838 1.00000
  H1 H 0.52801 0.25924 0.05732 1.00000
  H2 H 0.75017 0.48686 0.71736 1.00000
  H3 H 0.74982 0.62462 0.71739 1.00000
  H4 H 0.52904 0.85154 0.05746 1.00000
  H5 H 0.17912 0.48664 0.39203 1.00000
  H6 H 0.17857 0.62451 0.39184 1.00000
  Pd1 Pd 0.02901 0.05540 0.05706 1.00000
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