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Li(GaPd)3

Alexandria ALEX

Alex-ID: agm003545102 · Space group: R-3 (#148)

Basic Information

Formula
Li(GaPd)3
Alex-ID
agm003545102
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
236.87
ų
Cell a
7.3027
Å
Cell b
7.3027
Å
Cell c
6.6392
Å
α angle
56.64
°
β angle
56.64
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(GaPd)3
Li
2.00 · 14.3%
Ga
6.00 · 42.9%
Pd
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1341
eV/atom
Formation energy
-0.5001
eV/atom
Corrected total energy
-60.1616
eV
Raw total energy
-60.1616
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5663
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_289_spg148

Decomposition

Li2Ga2Pd LiGaPd2 GaPd

Computed at

2022-03-25 11:25:30.097758

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: agm003545102).

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 agm003545102
data_agm003545102
_cell_length_a     7.30274
_cell_length_b     7.30274
_cell_length_c     6.63923
_cell_angle_alpha  56.63511
_cell_angle_beta   56.63511
_cell_angle_gamma  60.00000
_cell_volume       236.86566
_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 0.33511 0.33511 0.99466 1.00000
  Li2 Li 0.66489 0.66489 0.00534 1.00000
  Ga1 Ga 0.46573 0.75785 0.66259 1.00000
  Ga2 Ga 0.75785 0.11382 0.66259 1.00000
  Ga3 Ga 0.11382 0.46573 0.66259 1.00000
  Ga4 Ga 0.88618 0.53427 0.33741 1.00000
  Ga5 Ga 0.24215 0.88618 0.33741 1.00000
  Ga6 Ga 0.53427 0.24215 0.33741 1.00000
  Pd1 Pd 0.25431 0.62964 0.16970 1.00000
  Pd2 Pd 0.94635 0.25431 0.16970 1.00000
  Pd3 Pd 0.62964 0.94635 0.16970 1.00000
  Pd4 Pd 0.37036 0.05365 0.83030 1.00000
  Pd5 Pd 0.05365 0.74569 0.83030 1.00000
  Pd6 Pd 0.74569 0.37036 0.83030 1.00000
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