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LiPd3Au4

Alexandria ALEX

Alex-ID: agm005979062 · Space group: I4/mmm (#139)

Basic Information

Formula
LiPd3Au4
Alex-ID
agm005979062
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
130.96
ų
Cell a
4.0667
Å
Cell b
4.0667
Å
Cell c
8.4243
Å
α angle
103.96
°
β angle
103.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPd3Au4
Au
4.00 · 50.0%
Pd
3.00 · 37.5%
Li
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0096
eV/atom
Formation energy
-0.2341
eV/atom
Corrected total energy
-32.4742
eV
Raw total energy
-32.4742
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2102
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

PdAu LiPd2Au3

Computed at

2023-09-29 02:10:30.357395

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: agm005979062).

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 agm005979062
data_agm005979062
_cell_length_a     4.06673
_cell_length_b     4.06674
_cell_length_c     8.42430
_cell_angle_alpha  103.96011
_cell_angle_beta   103.96734
_cell_angle_gamma  90.00000
_cell_volume       130.96008
_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
  Au1 Au 0.37724 0.37720 0.75447 1.00000
  Au2 Au 0.62276 0.62280 0.24553 1.00000
  Au3 Au 0.12276 0.12289 0.24553 1.00000
  Au4 Au 0.87724 0.87711 0.75447 1.00000
  Pd1 Pd 0.00000 0.50000 0.00000 1.00000
  Pd2 Pd 0.75096 0.25085 0.50191 1.00000
  Pd3 Pd 0.24904 0.74915 0.49809 1.00000
  Li1 Li 0.50000 0.00000 0.00000 1.00000
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