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Li3GaPd3

Alexandria ALEX

Alex-ID: agm003545103 · Space group: C2/m (#12)

Basic Information

Formula
Li3GaPd3
Alex-ID
agm003545103
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
218.89
ų
Cell a
5.4008
Å
Cell b
5.4008
Å
Cell c
8.0474
Å
α angle
91.31
°
β angle
91.31
°
γ angle
111.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3GaPd3
Li
6.00 · 42.9%
Ga
2.00 · 14.3%
Pd
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1700
eV/atom
Formation energy
-0.4006
eV/atom
Corrected total energy
-54.3073
eV
Raw total energy
-54.3073
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0144
eV
DOS at Fermi level
4.6775
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_338_spg12

Decomposition

Li2GaPd3 Li2Pd Li3Ga2Pd3

Computed at

2022-03-25 11:08:26.350772

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: agm003545103).

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 agm003545103
data_agm003545103
_cell_length_a     5.40082
_cell_length_b     5.40082
_cell_length_c     8.04741
_cell_angle_alpha  91.31151
_cell_angle_beta   91.31151
_cell_angle_gamma  111.04830
_cell_volume       218.89262
_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 0.55418 0.55418 0.32223 1.00000
  Li2 Li 0.16391 0.83609 0.50000 1.00000
  Li3 Li 0.83609 0.16391 0.50000 1.00000
  Li4 Li 0.23617 0.76383 0.00000 1.00000
  Li5 Li 0.76383 0.23617 0.00000 1.00000
  Li6 Li 0.44582 0.44582 0.67777 1.00000
  Ga1 Ga 0.71199 0.71199 0.95850 1.00000
  Ga2 Ga 0.28801 0.28801 0.04150 1.00000
  Pd1 Pd 0.95678 0.95678 0.21844 1.00000
  Pd2 Pd 0.96307 0.51295 0.74731 1.00000
  Pd3 Pd 0.51295 0.96307 0.74731 1.00000
  Pd4 Pd 0.03693 0.48705 0.25269 1.00000
  Pd5 Pd 0.48705 0.03693 0.25269 1.00000
  Pd6 Pd 0.04322 0.04322 0.78156 1.00000
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