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Li8PdS4

Alexandria ALEX

Alex-ID: agm097475786 · Space group: P-1 (#2)

Basic Information

Formula
Li8PdS4
Alex-ID
agm097475786
Elements
3
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
211.77
ų
Cell a
4.4168
Å
Cell b
7.2702
Å
Cell c
8.2686
Å
α angle
126.65
°
β angle
84.08
°
γ angle
95.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li8PdS4
Li
8.00 · 61.5%
Pd
1.00 · 7.7%
S
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1113
eV/atom
Formation energy
-1.3257
eV/atom
Corrected total energy
-54.2470
eV
Raw total energy
-51.5932
eV

Electronic Structure

Indirect band gap
1.8510
eV
Direct band gap
2.0012
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_524_spg12

Decomposition

Li2S Pd

Computed at

2025-06-16 13:35:13

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: agm097475786).

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 agm097475786
data_agm097475786
_cell_length_a     4.41675
_cell_length_b     7.27022
_cell_length_c     8.26864
_cell_angle_alpha  126.64517
_cell_angle_beta   84.08103
_cell_angle_gamma  95.12128
_cell_volume       211.76955
_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 0.24418 0.15516 0.34017 1.00000
  Li2 Li 0.98837 0.20386 0.84956 1.00000
  Li3 Li 0.56929 0.75202 0.36826 1.00000
  Li4 Li 0.57610 0.76449 0.88416 1.00000
  Li5 Li 0.37119 0.30663 0.12136 1.00000
  Li6 Li 0.62686 0.25731 0.61211 1.00000
  Li7 Li 0.04630 0.70906 0.09329 1.00000
  Li8 Li 0.03919 0.69720 0.57705 1.00000
  Pd1 Pd 0.80762 0.23086 0.23083 1.00000
  S1 S 0.09210 0.94350 0.95385 1.00000
  S2 S 0.06950 0.96742 0.48259 1.00000
  S3 S 0.54619 0.49425 0.97897 1.00000
  S4 S 0.52313 0.51823 0.50781 1.00000
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