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Li4Pd3Au4

Alexandria ALEX

Alex-ID: agm005696563 · Space group: Immm (#71)

Basic Information

Formula
Li4Pd3Au4
Alex-ID
agm005696563
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
172.48
ų
Cell a
2.7966
Å
Cell b
4.0622
Å
Cell c
15.4213
Å
α angle
97.59
°
β angle
96.60
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Pd3Au4
Li
4.00 · 36.4%
Pd
3.00 · 27.3%
Au
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0723
eV/atom
Formation energy
-0.3802
eV/atom
Corrected total energy
-40.5257
eV
Raw total energy
-40.5257
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0113
eV
DOS at Fermi level
4.0343
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_55_spg71

Decomposition

LiPdAu LiAu

Computed at

2023-07-02 00:50:36.427550

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: agm005696563).

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 agm005696563
data_agm005696563
_cell_length_a     2.79663
_cell_length_b     4.06216
_cell_length_c     15.42131
_cell_angle_alpha  97.59236
_cell_angle_beta   96.60181
_cell_angle_gamma  89.99842
_cell_volume       172.48372
_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 0.09969 0.09406 0.18570 1.00000
  Li2 Li 0.26410 0.27458 0.55033 1.00000
  Li3 Li 0.73585 0.72545 0.44967 1.00000
  Li4 Li 0.90030 0.90596 0.81430 1.00000
  Pd1 Pd 0.63693 0.63890 0.27625 1.00000
  Pd2 Pd 0.36301 0.36113 0.72375 1.00000
  Pd3 Pd 0.00001 0.00001 1.00000 1.00000
  Au1 Au 0.55934 0.54883 0.09642 1.00000
  Au2 Au 0.44069 0.45119 0.90357 1.00000
  Au3 Au 0.80461 0.81243 0.62640 1.00000
  Au4 Au 0.19534 0.18760 0.37361 1.00000
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