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Li4Ag6Pd

Alexandria ALEX

Alex-ID: agm003662007 · Space group: I-42m (#121)

Basic Information

Formula
Li4Ag6Pd
Alex-ID
agm003662007
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
198.85
ų
Cell a
7.7535
Å
Cell b
7.7535
Å
Cell c
7.7535
Å
α angle
59.41
°
β angle
138.97
°
γ angle
138.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4Ag6Pd
Li
4.00 · 36.4%
Ag
6.00 · 54.5%
Pd
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1488
eV/atom
Formation energy
-0.0681
eV/atom
Corrected total energy
-30.7051
eV
Raw total energy
-30.7051
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0533
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_73_spg8

Decomposition

Li3Ag8 LiAg LiPd

Computed at

2022-04-08 11:41:44.901241

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: agm003662007).

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 agm003662007
data_agm003662007
_cell_length_a     7.75350
_cell_length_b     7.75350
_cell_length_c     7.75350
_cell_angle_alpha  59.41341
_cell_angle_beta   138.97471
_cell_angle_gamma  138.97471
_cell_volume       198.84877
_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 0.04077 0.64791 1.00000
  Li2 Li 0.39286 0.35209 0.35209 1.00000
  Li3 Li 0.00000 0.64791 0.04077 1.00000
  Li4 Li 0.60714 0.95923 0.95923 1.00000
  Ag1 Ag 1.00000 0.83848 0.45856 1.00000
  Ag2 Ag 1.00000 0.45856 0.83848 1.00000
  Ag3 Ag 0.62009 0.16152 0.16152 1.00000
  Ag4 Ag 0.50000 0.00000 0.50000 1.00000
  Ag5 Ag 0.37991 0.54144 0.54144 1.00000
  Ag6 Ag 0.50000 0.50000 0.00000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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