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Li3LaPd3

Alexandria ALEX

Alex-ID: agm005404294 · Space group: Pm-3n (#223)

Alexandria Database API

Basic Information

Formula
Li3LaPd3
Alex-ID
agm005404294
Elements
3
Sites
14
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
273.65
ų
Cell a
6.4923
Å
Cell b
6.4923
Å
Cell c
6.4923
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3LaPd3
Li
6.00 · 42.9%
Pd
6.00 · 42.9%
La
2.00 · 14.3%

Energy & Stability

Energy above hull
0.4681
eV/atom
Formation energy
-0.0895
eV/atom
Corrected total energy
-53.7484
eV
Raw total energy
-53.7484
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0111
eV
DOS at Fermi level
7.9714
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C3_138_spg223

Decomposition

LaPd Li2Pd La3Pd5

Computed at

2022-10-04 19:48:04

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: agm005404294).

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 agm005404294
data_agm005404294
_cell_length_a     6.49228
_cell_length_b     6.49228
_cell_length_c     6.49228
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       273.64711
_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 0.25000 0.00000 0.50000 1.00000
  Li2 Li 0.00000 0.50000 0.25000 1.00000
  Li3 Li 0.50000 0.75000 0.00000 1.00000
  Li4 Li 0.75000 0.00000 0.50000 1.00000
  Li5 Li 0.00000 0.50000 0.75000 1.00000
  Li6 Li 0.50000 0.25000 0.00000 1.00000
  Pd1 Pd 0.00000 0.25000 0.50000 1.00000
  Pd2 Pd 0.00000 0.75000 0.50000 1.00000
  Pd3 Pd 0.50000 0.00000 0.75000 1.00000
  Pd4 Pd 0.75000 0.50000 0.00000 1.00000
  Pd5 Pd 0.50000 0.00000 0.25000 1.00000
  Pd6 Pd 0.25000 0.50000 0.00000 1.00000
  La1 La 0.50000 0.50000 0.50000 1.00000
  La2 La 0.00000 0.00000 0.00000 1.00000
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