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LiGaH6Pd

Alexandria ALEX

Alex-ID: agm007123798 · Space group: P1 (#1)

Basic Information

Formula
LiGaH6Pd
Alex-ID
agm007123798
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
93.11
ų
Cell a
3.0973
Å
Cell b
4.7360
Å
Cell c
7.0729
Å
α angle
72.21
°
β angle
84.60
°
γ angle
70.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiGaH6Pd
Li
1.00 · 11.1%
Ga
1.00 · 11.1%
H
6.00 · 66.7%
Pd
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1297
eV/atom
Formation energy
-0.1374
eV/atom
Corrected total energy
-30.8110
eV
Raw total energy
-30.8110
eV

Electronic Structure

Indirect band gap
0.1718
eV
Direct band gap
0.5595
eV
DOS at Fermi level
0.2156
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_590_spg1

Decomposition

LiH9 LiH GaPd

Computed at

2025-05-27 02:57:55

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: agm007123798).

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 agm007123798
data_agm007123798
_cell_length_a     3.09727
_cell_length_b     4.73596
_cell_length_c     7.07289
_cell_angle_alpha  72.20715
_cell_angle_beta   84.59889
_cell_angle_gamma  70.49685
_cell_volume       93.11484
_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 0.57608 0.73614 0.22425 1.00000
  Ga1 Ga 0.33873 0.36396 0.85882 1.00000
  H1 H 0.61877 0.93275 0.42333 1.00000
  H2 H 0.89768 0.30997 0.37563 1.00000
  H3 H 0.92613 0.07916 0.10965 1.00000
  H4 H 0.53511 0.82786 0.51395 1.00000
  H5 H 0.22968 0.52289 0.08774 1.00000
  H6 H 0.81486 0.33436 0.47680 1.00000
  Pd1 Pd 0.06292 0.89284 0.92966 1.00000
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