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LiAg2(PdAu2)2

Alexandria ALEX

Alex-ID: agm004569412 · Space group: P-1 (#2)

Basic Information

Formula
LiAg2(PdAu2)2
Alex-ID
agm004569412
Elements
4
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
161.60
ų
Cell a
7.1294
Å
Cell b
6.8705
Å
Cell c
4.9744
Å
α angle
106.99
°
β angle
78.56
°
γ angle
136.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAg2(PdAu2)2
Li
1.00 · 11.1%
Ag
2.00 · 22.2%
Pd
2.00 · 22.2%
Au
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1158
eV/atom
Formation energy
-0.1042
eV/atom
Corrected total energy
-32.0493
eV
Raw total energy
-32.0493
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6204
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_346_spg2

Decomposition

Ag2PdAu AgPdAu2 LiPdAu2 Li2PdAu5

Computed at

2022-06-19 16:22:32.379043

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: agm004569412).

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 agm004569412
data_agm004569412
_cell_length_a     7.12940
_cell_length_b     6.87051
_cell_length_c     4.97444
_cell_angle_alpha  106.98827
_cell_angle_beta   78.56121
_cell_angle_gamma  136.08450
_cell_volume       161.60116
_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 0.29631 0.73769 0.59788 1.00000
  Ag2 Ag 0.70369 0.26231 0.40212 1.00000
  Pd1 Pd 0.54025 0.31877 0.98077 1.00000
  Pd2 Pd 0.45975 0.68123 0.01923 1.00000
  Au1 Au 0.12120 0.76864 0.16076 1.00000
  Au2 Au 0.72694 0.76104 0.44806 1.00000
  Au3 Au 0.87880 0.23136 0.83924 1.00000
  Au4 Au 0.27306 0.23896 0.55194 1.00000
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