Navigation

HEAS Data Platform · Materials Science Database

Li2Cu3Pd

Alexandria ALEX

Alex-ID: agm005668933 · Space group: Fddd (#70)

Basic Information

Formula
Li2Cu3Pd
Alex-ID
agm005668933
Elements
3
Sites
12
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
153.53
ų
Cell a
4.5794
Å
Cell b
4.5794
Å
Cell c
8.1637
Å
α angle
100.30
°
β angle
100.30
°
γ angle
109.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Cu3Pd
Li
4.00 · 33.3%
Cu
6.00 · 50.0%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0592
eV/atom
Formation energy
-0.1381
eV/atom
Corrected total energy
-44.6577
eV
Raw total energy
-44.6577
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0319
eV
DOS at Fermi level
3.7238
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1028_spg15

Decomposition

Li2Pd Cu

Computed at

2023-08-22 07:07:29.431243

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: agm005668933).

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 agm005668933
data_agm005668933
_cell_length_a     4.57937
_cell_length_b     4.57937
_cell_length_c     8.16365
_cell_angle_alpha  100.29522
_cell_angle_beta   100.29522
_cell_angle_gamma  109.42521
_cell_volume       153.53068
_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 0.04381 0.29560 0.08882 1.00000
  Li2 Li 0.70440 0.95619 0.41118 1.00000
  Li3 Li 0.95619 0.70440 0.91118 1.00000
  Li4 Li 0.29560 0.04381 0.58882 1.00000
  Cu1 Cu 0.21137 0.46009 0.42354 1.00000
  Cu2 Cu 0.53991 0.78863 0.07646 1.00000
  Cu3 Cu 0.78863 0.53991 0.57646 1.00000
  Cu4 Cu 0.46009 0.21137 0.92354 1.00000
  Cu5 Cu 0.62383 0.37617 0.25000 1.00000
  Cu6 Cu 0.37617 0.62383 0.75000 1.00000
  Pd1 Pd 0.12486 0.87514 0.25000 1.00000
  Pd2 Pd 0.87514 0.12486 0.75000 1.00000
Get direct link