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Li4AgPd4

Alexandria ALEX

Alex-ID: agm006049331 · Space group: I4/mmm (#139)

Basic Information

Formula
Li4AgPd4
Alex-ID
agm006049331
Elements
3
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
133.11
ų
Cell a
3.9417
Å
Cell b
6.1363
Å
Cell c
6.1363
Å
α angle
84.08
°
β angle
71.27
°
γ angle
71.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4AgPd4
Li
4.00 · 44.4%
Ag
1.00 · 11.1%
Pd
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0764
eV/atom
Formation energy
-0.3306
eV/atom
Corrected total energy
-34.2530
eV
Raw total energy
-34.2530
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3329
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_201_spg139

Decomposition

Ag LiPd

Computed at

2023-08-11 11:12:29.281760

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: agm006049331).

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 agm006049331
data_agm006049331
_cell_length_a     3.94172
_cell_length_b     6.13632
_cell_length_c     6.13632
_cell_angle_alpha  84.07907
_cell_angle_beta   71.26575
_cell_angle_gamma  71.26576
_cell_volume       133.11254
_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 0.32722 0.34566 0.99990 1.00000
  Li2 Li 0.67278 0.65434 0.00010 1.00000
  Li3 Li 0.67288 0.99990 0.65434 1.00000
  Li4 Li 0.32712 0.00010 0.34566 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.00004 0.66952 0.33039 1.00000
  Pd2 Pd 0.99996 0.33048 0.66961 1.00000
  Pd3 Pd 0.66956 0.33039 0.33048 1.00000
  Pd4 Pd 0.33044 0.66961 0.66952 1.00000
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