Navigation

HEAS Data Platform · Materials Science Database

Li5P2Pd5

Alexandria ALEX

Alex-ID: agm005656322 · Space group: C2/m (#12)

Basic Information

Formula
Li5P2Pd5
Alex-ID
agm005656322
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
161.77
ų
Cell a
4.0109
Å
Cell b
5.4156
Å
Cell c
8.4892
Å
α angle
72.56
°
β angle
76.34
°
γ angle
68.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5P2Pd5
Li
5.00 · 41.7%
P
2.00 · 16.7%
Pd
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0524
eV/atom
Formation energy
-0.5433
eV/atom
Corrected total energy
-52.8721
eV
Raw total energy
-52.8721
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6201
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_47_spg12

Decomposition

Li2PPd3 Li3P LiPd

Computed at

2023-06-19 02:35:48.533698

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: agm005656322).

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 agm005656322
data_agm005656322
_cell_length_a     4.01093
_cell_length_b     5.41564
_cell_length_c     8.48918
_cell_angle_alpha  72.55510
_cell_angle_beta   76.33539
_cell_angle_gamma  68.26525
_cell_volume       161.77240
_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 0.50000 0.50000 0.50000 1.00000
  Li2 Li 0.32775 0.33502 0.00949 1.00000
  Li3 Li 0.40989 0.92326 0.25697 1.00000
  Li4 Li 0.59011 0.07674 0.74303 1.00000
  Li5 Li 0.67225 0.66498 0.99051 1.00000
  P1 P 0.91616 0.40703 0.76066 1.00000
  P2 P 0.08384 0.59297 0.23934 1.00000
  Pd1 Pd 0.86475 0.79233 0.47816 1.00000
  Pd2 Pd 0.28106 0.69419 0.74370 1.00000
  Pd3 Pd 0.71894 0.30581 0.25630 1.00000
  Pd4 Pd 0.13525 0.20767 0.52184 1.00000
  Pd5 Pd 0.00000 0.00000 0.00000 1.00000
Get direct link