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Li2Pd6Au

Alexandria ALEX

Alex-ID: agm005645072 · Space group: C2/c (#15)

Basic Information

Formula
Li2Pd6Au
Alex-ID
agm005645072
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
274.21
ų
Cell a
6.8717
Å
Cell b
7.1587
Å
Cell c
6.8717
Å
α angle
64.69
°
β angle
85.22
°
γ angle
64.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Pd6Au
Li
4.00 · 22.2%
Pd
12.00 · 66.7%
Au
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0925
eV/atom
Formation energy
-0.2003
eV/atom
Corrected total energy
-80.1298
eV
Raw total energy
-80.1298
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.8350
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB2C6_654_spg15

Decomposition

LiPd2Au LiPd7 LiPd3

Computed at

2023-07-08 12:34:43.905351

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: agm005645072).

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 agm005645072
data_agm005645072
_cell_length_a     6.87174
_cell_length_b     7.15871
_cell_length_c     6.87174
_cell_angle_alpha  64.69130
_cell_angle_beta   85.21756
_cell_angle_gamma  64.69128
_cell_volume       274.21212
_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 0.43309 0.92358 0.21536 1.00000
  Li2 Li 0.78464 0.57642 0.56691 1.00000
  Li3 Li 0.56691 0.07642 0.78464 1.00000
  Li4 Li 0.21536 0.42358 0.43309 1.00000
  Pd1 Pd 0.43308 0.51440 0.68377 1.00000
  Pd2 Pd 0.31623 0.98560 0.56692 1.00000
  Pd3 Pd 0.56692 0.48560 0.31623 1.00000
  Pd4 Pd 0.68377 0.01440 0.43308 1.00000
  Pd5 Pd 0.89659 0.15301 0.63713 1.00000
  Pd6 Pd 0.36287 0.34699 0.10341 1.00000
  Pd7 Pd 0.10341 0.84699 0.36287 1.00000
  Pd8 Pd 0.63713 0.65301 0.89659 1.00000
  Pd9 Pd 0.22165 0.80928 0.99079 1.00000
  Pd10 Pd 0.00921 0.69072 0.77835 1.00000
  Pd11 Pd 0.77835 0.19072 0.00921 1.00000
  Pd12 Pd 0.99079 0.30928 0.22165 1.00000
  Au1 Au 0.84464 0.75000 0.15536 1.00000
  Au2 Au 0.15536 0.25000 0.84464 1.00000
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