Navigation

HEAS Data Platform · Materials Science Database

Li2AsPd3

Alexandria ALEX

Alex-ID: agm005694054 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Li2AsPd3
Alex-ID
agm005694054
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
99.48
ų
Cell a
4.9472
Å
Cell b
4.9472
Å
Cell c
4.9472
Å
α angle
67.60
°
β angle
67.60
°
γ angle
67.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2AsPd3
Li
2.00 · 33.3%
As
1.00 · 16.7%
Pd
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0307
eV/atom
Formation energy
-0.5179
eV/atom
Corrected total energy
-27.1628
eV
Raw total energy
-27.1628
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8871
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

Li2AsPd Li2AsPd5

Computed at

2023-08-22 06:39:16.114798

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: agm005694054).

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 agm005694054
data_agm005694054
_cell_length_a     4.94721
_cell_length_b     4.94721
_cell_length_c     4.94721
_cell_angle_alpha  67.59638
_cell_angle_beta   67.59638
_cell_angle_gamma  67.59637
_cell_volume       99.47529
_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 0.37511 0.37511 0.37511 1.00000
  Li2 Li 0.62489 0.62489 0.62489 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  Pd2 Pd 0.50000 0.00000 0.00000 1.00000
  Pd3 Pd 0.00000 0.50000 0.00000 1.00000
Get direct link