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Li2Pd4Au5

Alexandria ALEX

Alex-ID: agm005669433 · Space group: P-1 (#2)

Basic Information

Formula
Li2Pd4Au5
Alex-ID
agm005669433
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
188.67
ų
Cell a
5.5878
Å
Cell b
5.4792
Å
Cell c
7.6219
Å
α angle
66.50
°
β angle
74.37
°
γ angle
62.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Pd4Au5
Li
2.00 · 18.2%
Pd
4.00 · 36.4%
Au
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1256
eV/atom
Formation energy
-0.1835
eV/atom
Corrected total energy
-43.0038
eV
Raw total energy
-43.0038
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5423
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_470_spg12

Decomposition

LiPd2Au3 LiPd5Au2 LiPdAu2

Computed at

2023-06-22 01:19:53.116077

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: agm005669433).

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 agm005669433
data_agm005669433
_cell_length_a     5.58779
_cell_length_b     5.47925
_cell_length_c     7.62194
_cell_angle_alpha  66.50302
_cell_angle_beta   74.37046
_cell_angle_gamma  62.43225
_cell_volume       188.67473
_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 0.17053 0.24720 0.83135 1.00000
  Li2 Li 0.82947 0.75280 0.16865 1.00000
  Pd1 Pd 0.45247 0.26795 0.50585 1.00000
  Pd2 Pd 0.54753 0.73205 0.49415 1.00000
  Pd3 Pd 0.67733 0.75220 0.81257 1.00000
  Pd4 Pd 0.32267 0.24780 0.18743 1.00000
  Au1 Au 0.67689 0.24129 0.81978 1.00000
  Au2 Au 0.32311 0.75871 0.18022 1.00000
  Au3 Au 0.00000 0.00000 0.50000 1.00000
  Au4 Au 0.17667 0.72661 0.85787 1.00000
  Au5 Au 0.82333 0.27339 0.14213 1.00000
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