Navigation

HEAS Data Platform · Materials Science Database

Li15Ag4Pd

Alexandria ALEX

Alex-ID: agm006032011 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Li15Ag4Pd
Alex-ID
agm006032011
Elements
3
Sites
20
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
327.97
ų
Cell a
4.0645
Å
Cell b
4.0645
Å
Cell c
19.8532
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li15Ag4Pd
Li
15.00 · 75.0%
Ag
4.00 · 20.0%
Pd
1.00 · 5.0%

Energy & Stability

Energy above hull
0.0197
eV/atom
Formation energy
-0.1659
eV/atom
Corrected total energy
-48.6241
eV
Raw total energy
-48.6241
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3855
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C15_2_spg123

Decomposition

Li15Pd4 Li3Ag Li2Pd

Computed at

2023-08-15 08:34:00.594171

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: agm006032011).

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 agm006032011
data_agm006032011
_cell_length_a     4.06445
_cell_length_b     4.06445
_cell_length_c     19.85320
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       327.97024
_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 0.50000 0.50000 0.00000 1.00000
  Li2 Li 0.50000 0.50000 0.19510 1.00000
  Li3 Li 0.50000 0.50000 0.39792 1.00000
  Li4 Li 0.50000 0.50000 0.60208 1.00000
  Li5 Li 0.50000 0.50000 0.80490 1.00000
  Li6 Li 0.50000 0.00000 0.09183 1.00000
  Li7 Li 0.50000 0.00000 0.29585 1.00000
  Li8 Li 0.50000 0.00000 0.50000 1.00000
  Li9 Li 0.50000 0.00000 0.70415 1.00000
  Li10 Li 0.50000 0.00000 0.90817 1.00000
  Li11 Li 0.00000 0.50000 0.09183 1.00000
  Li12 Li 0.00000 0.50000 0.29585 1.00000
  Li13 Li 0.00000 0.50000 0.50000 1.00000
  Li14 Li 0.00000 0.50000 0.70415 1.00000
  Li15 Li 0.00000 0.50000 0.90817 1.00000
  Ag1 Ag 0.00000 0.00000 0.19336 1.00000
  Ag2 Ag 0.00000 0.00000 0.39834 1.00000
  Ag3 Ag 0.00000 0.00000 0.60166 1.00000
  Ag4 Ag 0.00000 0.00000 0.80664 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
Get direct link