Li3Ag6Pd

Alexandria ALEX

Alex-ID: agm005995740 · Space group: R-3c (#167)

Alexandria Database API

Basic Information

Formula

Li3Ag6Pd

Alex-ID

agm005995740

Elements

Sites

Space group

R-3c (#167)

Crystal system

trigonal

Volume

363.70

Å³

Cell a

7.1867

Cell b

7.1867

Cell c

7.1867

α angle

83.09

β angle

83.09

γ angle

83.09

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li3Ag6Pd

6.00 · 30.0%

12.00 · 60.0%

2.00 · 10.0%

Energy & Stability

Energy above hull

0.1921

eV/atom

Formation energy

-0.0057

eV/atom

Corrected total energy

-56.1972

Raw total energy

-56.1972

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

4.4344

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C6_1248_spg167

Decomposition

LiAg3 LiPd

Computed at

2023-09-17 03:12:34

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: agm005995740).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005995740
data_agm005995740
_cell_length_a     7.18670
_cell_length_b     7.18670
_cell_length_c     7.18670
_cell_angle_alpha  83.09174
_cell_angle_beta   83.09174
_cell_angle_gamma  83.09175
_cell_volume       363.69871
_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 0.75000 0.42503 0.07497 1.00000
  Li2 Li 0.42503 0.07497 0.75000 1.00000
  Li3 Li 0.07497 0.75000 0.42503 1.00000
  Li4 Li 0.57497 0.92503 0.25000 1.00000
  Li5 Li 0.92503 0.25000 0.57497 1.00000
  Li6 Li 0.25000 0.57497 0.92503 1.00000
  Ag1 Ag 0.92261 0.73507 0.08070 1.00000
  Ag2 Ag 0.73507 0.08070 0.92261 1.00000
  Ag3 Ag 0.08070 0.92261 0.73507 1.00000
  Ag4 Ag 0.58070 0.23507 0.42261 1.00000
  Ag5 Ag 0.23507 0.42261 0.58070 1.00000
  Ag6 Ag 0.42261 0.58070 0.23507 1.00000
  Ag7 Ag 0.07739 0.26493 0.91930 1.00000
  Ag8 Ag 0.26493 0.91930 0.07739 1.00000
  Ag9 Ag 0.91930 0.07739 0.26493 1.00000
  Ag10 Ag 0.41930 0.76493 0.57739 1.00000
  Ag11 Ag 0.76493 0.57739 0.41930 1.00000
  Ag12 Ag 0.57739 0.41930 0.76493 1.00000
  Pd1 Pd 0.75000 0.75000 0.75000 1.00000
  Pd2 Pd 0.25000 0.25000 0.25000 1.00000

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