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Li3PdAu2

Alexandria ALEX

Alex-ID: agm034669555 · Space group: Cmmm (#65)

Basic Information

Formula
Li3PdAu2
Alex-ID
agm034669555
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
176.42
ų
Cell a
6.5981
Å
Cell b
6.5981
Å
Cell c
6.8687
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3PdAu2
Li
6.00 · 50.0%
Pd
2.00 · 16.7%
Au
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0183
eV/atom
Formation energy
-0.5050
eV/atom
Corrected total energy
-41.0377
eV
Raw total energy
-41.0377
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0988
eV
DOS at Fermi level
2.6574
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_197_spg2

Decomposition

Li2PdAu LiAu

Computed at

2024-11-07 21:10:15.961215

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: agm034669555).

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 agm034669555
data_agm034669555
_cell_length_a     6.59808
_cell_length_b     6.59808
_cell_length_c     6.86866
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.84462
_cell_volume       176.41761
_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 0.83155 0.16845 0.75754 1.00000
  Li2 Li 0.50000 0.50000 0.24446 1.00000
  Li3 Li 0.16845 0.83155 0.24246 1.00000
  Li4 Li 0.83155 0.16845 0.24246 1.00000
  Li5 Li 0.16845 0.83155 0.75754 1.00000
  Li6 Li 0.50000 0.50000 0.75554 1.00000
  Pd1 Pd 0.33287 0.66713 0.00000 1.00000
  Pd2 Pd 0.66713 0.33287 0.00000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.00000 0.00000 0.50000 1.00000
  Au3 Au 0.33347 0.66653 0.50000 1.00000
  Au4 Au 0.66653 0.33347 0.50000 1.00000
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