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Li2Ag3Pd8

Alexandria ALEX

Alex-ID: agm005628693 · Space group: C2/m (#12)

Basic Information

Formula
Li2Ag3Pd8
Alex-ID
agm005628693
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
217.88
ų
Cell a
5.0258
Å
Cell b
7.2302
Å
Cell c
7.2302
Å
α angle
62.12
°
β angle
72.76
°
γ angle
72.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Ag3Pd8
Li
2.00 · 15.4%
Ag
3.00 · 23.1%
Pd
8.00 · 61.5%

Energy & Stability

Energy above hull
0.2233
eV/atom
Formation energy
0.0229
eV/atom
Corrected total energy
-53.6268
eV
Raw total energy
-53.6268
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.8467
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_195_spg12

Decomposition

Ag2Pd AgPd LiPd3

Computed at

2023-06-16 00:04:19.862678

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: agm005628693).

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 agm005628693
data_agm005628693
_cell_length_a     5.02580
_cell_length_b     7.23017
_cell_length_c     7.23017
_cell_angle_alpha  62.11755
_cell_angle_beta   72.75635
_cell_angle_gamma  72.75635
_cell_volume       217.87809
_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 0.42381 0.80091 0.80091 1.00000
  Li2 Li 0.57619 0.19909 0.19909 1.00000
  Ag1 Ag 0.50000 0.00000 0.00000 1.00000
  Ag2 Ag 0.00000 0.81979 0.18021 1.00000
  Ag3 Ag 1.00000 0.18021 0.81979 1.00000
  Pd1 Pd 0.18808 0.39260 0.39260 1.00000
  Pd2 Pd 0.81192 0.60740 0.60740 1.00000
  Pd3 Pd 0.93974 0.79747 0.79747 1.00000
  Pd4 Pd 0.06026 0.20253 0.20253 1.00000
  Pd5 Pd 0.32590 0.43822 0.79604 1.00000
  Pd6 Pd 0.32590 0.79604 0.43822 1.00000
  Pd7 Pd 0.67410 0.20396 0.56178 1.00000
  Pd8 Pd 0.67410 0.56178 0.20396 1.00000
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