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Li3GaPd3

Alexandria ALEX

Alex-ID: agm005991980 · Space group: Cmmm (#65)

Basic Information

Formula
Li3GaPd3
Alex-ID
agm005991980
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
215.99
ų
Cell a
6.0913
Å
Cell b
6.0913
Å
Cell c
5.8309
Å
α angle
90.00
°
β angle
90.00
°
γ angle
86.69
°

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
0.0569
eV/atom
Formation energy
-0.5137
eV/atom
Corrected total energy
-55.8908
eV
Raw total energy
-55.8908
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0084
eV
DOS at Fermi level
4.9292
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_294_spg65

Decomposition

Li3Ga2Pd3 Li2Pd Li2GaPd3

Computed at

2023-08-07 20:03:30.481607

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: agm005991980).

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 agm005991980
data_agm005991980
_cell_length_a     6.09127
_cell_length_b     6.09127
_cell_length_c     5.83088
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  86.69336
_cell_volume       215.98588
_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 0.25789 0.25789 0.50000 1.00000
  Li2 Li 0.26459 0.73541 0.50000 1.00000
  Li3 Li 0.73541 0.26459 0.50000 1.00000
  Li4 Li 0.28196 0.71804 1.00000 1.00000
  Li5 Li 0.71804 0.28196 0.00000 1.00000
  Li6 Li 0.74211 0.74211 0.50000 1.00000
  Ga1 Ga 0.23003 0.23003 0.00000 1.00000
  Ga2 Ga 0.76997 0.76997 1.00000 1.00000
  Pd1 Pd 0.00000 0.00000 0.74087 1.00000
  Pd2 Pd 0.50000 0.00000 0.24970 1.00000
  Pd3 Pd 0.00000 0.50000 0.24970 1.00000
  Pd4 Pd 0.50000 1.00000 0.75030 1.00000
  Pd5 Pd 1.00000 0.50000 0.75030 1.00000
  Pd6 Pd 1.00000 1.00000 0.25913 1.00000
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