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Li(Pd3Au)2

Alexandria ALEX

Alex-ID: agm005656147 · Space group: P-1 (#2)

Basic Information

Formula
Li(Pd3Au)2
Alex-ID
agm005656147
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
283.26
ų
Cell a
4.8656
Å
Cell b
7.5918
Å
Cell c
9.1059
Å
α angle
119.92
°
β angle
79.37
°
γ angle
102.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(Pd3Au)2
Li
2.00 · 11.1%
Pd
12.00 · 66.7%
Au
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0522
eV/atom
Formation energy
-0.1419
eV/atom
Corrected total energy
-81.8059
eV
Raw total energy
-81.8059
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
31.4721
Total magnetisation
0.0019
μB

Additional Information

Prototype ID

AB2C6_2368_spg2

Decomposition

LiPd5Au2 Pd

Computed at

2023-07-08 14:21:53.354316

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: agm005656147).

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 agm005656147
data_agm005656147
_cell_length_a     4.86560
_cell_length_b     7.59178
_cell_length_c     9.10589
_cell_angle_alpha  119.92033
_cell_angle_beta   79.36839
_cell_angle_gamma  102.72817
_cell_volume       283.25565
_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 0.25002 0.25003 0.74999 1.00000
  Li2 Li 0.74998 0.74997 0.25001 1.00000
  Pd1 Pd 0.47625 0.69660 0.52641 1.00000
  Pd2 Pd 0.97772 0.53229 0.35992 1.00000
  Pd3 Pd 0.52375 0.30340 0.47359 1.00000
  Pd4 Pd 0.02228 0.46771 0.64008 1.00000
  Pd5 Pd 0.25268 0.91634 0.41549 1.00000
  Pd6 Pd 0.24732 0.58366 0.08451 1.00000
  Pd7 Pd 0.74732 0.08366 0.58451 1.00000
  Pd8 Pd 0.75268 0.41634 0.91549 1.00000
  Pd9 Pd 0.02374 0.80339 0.97359 1.00000
  Pd10 Pd 0.52231 0.96770 0.14009 1.00000
  Pd11 Pd 0.97626 0.19661 0.02641 1.00000
  Pd12 Pd 0.47769 0.03230 0.85991 1.00000
  Au1 Au 0.51887 0.63192 0.80685 1.00000
  Au2 Au 0.01887 0.13189 0.30684 1.00000
  Au3 Au 0.48113 0.36808 0.19315 1.00000
  Au4 Au 0.98113 0.86811 0.69316 1.00000
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