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Li3Pd8

Alexandria ALEX

Alex-ID: agm005536498 · Space group: C2/m (#12)

Basic Information

Formula
Li3Pd8
Alex-ID
agm005536498
Elements
2
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
161.79
ų
Cell a
3.8564
Å
Cell b
4.7814
Å
Cell c
9.9211
Å
α angle
103.58
°
β angle
90.00
°
γ angle
113.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3Pd8
Li
3.00 · 27.3%
Pd
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0630
eV/atom
Formation energy
-0.2452
eV/atom
Corrected total energy
-49.9816
eV
Raw total energy
-49.9816
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.7671
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A3B8_7_spg12

Decomposition

Li3Pd5 LiPd3

Computed at

2023-05-28 04:55:25.208332

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: agm005536498).

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 agm005536498
data_agm005536498
_cell_length_a     3.85641
_cell_length_b     4.78136
_cell_length_c     9.92107
_cell_angle_alpha  103.58027
_cell_angle_beta   90.00000
_cell_angle_gamma  113.78309
_cell_volume       161.79398
_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 0.00000 0.00000 0.00000 1.00000
  Li2 Li 0.90923 0.81845 0.35896 1.00000
  Li3 Li 0.09077 0.18155 0.64104 1.00000
  Pd1 Pd 0.72617 0.45234 0.08940 1.00000
  Pd2 Pd 0.27383 0.54766 0.91060 1.00000
  Pd3 Pd 0.54325 0.08649 0.81689 1.00000
  Pd4 Pd 0.45675 0.91351 0.18311 1.00000
  Pd5 Pd 0.81425 0.62851 0.72680 1.00000
  Pd6 Pd 0.18575 0.37149 0.27320 1.00000
  Pd7 Pd 0.63486 0.26973 0.45509 1.00000
  Pd8 Pd 0.36514 0.73027 0.54491 1.00000
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