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LiAg2(Pd2Au)2

Alexandria ALEX

Alex-ID: agm004569413 · Space group: C2/m (#12)

Basic Information

Formula
LiAg2(Pd2Au)2
Alex-ID
agm004569413
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
153.48
ų
Cell a
6.4587
Å
Cell b
5.5363
Å
Cell c
5.5131
Å
α angle
121.65
°
β angle
99.76
°
γ angle
102.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAg2(Pd2Au)2
Li
1.00 · 11.1%
Ag
2.00 · 22.2%
Pd
4.00 · 44.4%
Au
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2025
eV/atom
Formation energy
-0.0047
eV/atom
Corrected total energy
-34.9849
eV
Raw total energy
-34.9849
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2347
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_347_spg12

Decomposition

LiPdAu2 LiPd5Au2 AgPd

Computed at

2022-06-19 16:20:32.509486

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: agm004569413).

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 agm004569413
data_agm004569413
_cell_length_a     6.45865
_cell_length_b     5.53631
_cell_length_c     5.51313
_cell_angle_alpha  121.65082
_cell_angle_beta   99.76442
_cell_angle_gamma  102.91358
_cell_volume       153.48093
_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 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.40534 0.28450 0.12325 1.00000
  Ag2 Ag 0.59466 0.71550 0.87675 1.00000
  Pd1 Pd 0.20805 0.67552 0.03693 1.00000
  Pd2 Pd 0.79016 0.82195 0.46113 1.00000
  Pd3 Pd 0.79195 0.32448 0.96307 1.00000
  Pd4 Pd 0.20984 0.17805 0.53887 1.00000
  Au1 Au 0.20412 0.68238 0.52997 1.00000
  Au2 Au 0.79588 0.31762 0.47003 1.00000
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