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Li2Ag3Pd8

Alexandria ALEX

Alex-ID: agm003358239 · Space group: R-3m (#166)

Basic Information

Formula
Li2Ag3Pd8
Alex-ID
agm003358239
Elements
3
Sites
13
Space group
R-3m (#166)
Crystal system
trigonal
Volume
224.39
ų
Cell a
5.2265
Å
Cell b
5.2265
Å
Cell c
9.9536
Å
α angle
74.78
°
β angle
74.78
°
γ angle
60.00
°

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
0.2254
eV/atom
Formation energy
0.0250
eV/atom
Corrected total energy
-53.5991
eV
Raw total energy
-53.5991
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6184
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B3C8_139_spg166

Decomposition

Ag2Pd AgPd LiPd3

Computed at

2022-02-03 07:31:43.119829

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: agm003358239).

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 agm003358239
data_agm003358239
_cell_length_a     5.22650
_cell_length_b     5.22650
_cell_length_c     9.95360
_cell_angle_alpha  74.77899
_cell_angle_beta   74.77899
_cell_angle_gamma  60.00000
_cell_volume       224.38730
_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 0.64477 0.64477 0.06568 1.00000
  Li2 Li 0.35523 0.35523 0.93432 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.82153 0.82153 0.53541 1.00000
  Ag3 Ag 0.17847 0.17847 0.46459 1.00000
  Pd1 Pd 0.72745 0.72745 0.81766 1.00000
  Pd2 Pd 0.27255 0.27255 0.18234 1.00000
  Pd3 Pd 0.23964 0.73958 0.28120 1.00000
  Pd4 Pd 0.73958 0.23964 0.28120 1.00000
  Pd5 Pd 0.73958 0.73958 0.28120 1.00000
  Pd6 Pd 0.26042 0.76036 0.71880 1.00000
  Pd7 Pd 0.76036 0.26042 0.71880 1.00000
  Pd8 Pd 0.26042 0.26042 0.71880 1.00000
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