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LiPd(S2O7)2

Alexandria ALEX

Alex-ID: agm021928034 · Space group: P-1 (#2)

Basic Information

Formula
LiPd(S2O7)2
Alex-ID
agm021928034
Elements
4
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
319.42
ų
Cell a
5.3213
Å
Cell b
6.8783
Å
Cell c
9.2871
Å
α angle
98.85
°
β angle
100.95
°
γ angle
102.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPd(S2O7)2
Li
1.00 · 5.0%
Pd
1.00 · 5.0%
S
4.00 · 20.0%
O
14.00 · 70.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.7949
eV/atom
Corrected total energy
-128.9295
eV
Raw total energy
-116.4436
eV

Electronic Structure

Indirect band gap
0.6310
eV
Direct band gap
0.6561
eV
DOS at Fermi level
-0.2191
Total magnetisation
1.0005
μB

Additional Information

Prototype ID

ABC4D14_5_spg2

Decomposition

LiPd(S2O7)2

Computed at

2025-01-31 23:04:29

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: agm021928034).

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 agm021928034
data_agm021928034
_cell_length_a     5.32132
_cell_length_b     6.87830
_cell_length_c     9.28710
_cell_angle_alpha  98.85041
_cell_angle_beta   100.94587
_cell_angle_gamma  102.23137
_cell_volume       319.42083
_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 0.00000 0.00000 1.00000
  Pd1 Pd 0.50000 0.50000 0.50000 1.00000
  S1 S 0.85577 0.72881 0.81278 1.00000
  S2 S 0.14423 0.27119 0.18722 1.00000
  S3 S 0.52148 0.32263 0.74585 1.00000
  S4 S 0.47852 0.67737 0.25415 1.00000
  O1 O 0.84233 0.67348 0.64702 1.00000
  O2 O 0.15767 0.32652 0.35298 1.00000
  O3 O 0.32824 0.43304 0.67355 1.00000
  O4 O 0.67176 0.56696 0.32645 1.00000
  O5 O 0.12563 0.79657 0.89443 1.00000
  O6 O 0.87437 0.20343 0.10557 1.00000
  O7 O 0.67139 0.84403 0.84665 1.00000
  O8 O 0.32861 0.15597 0.15335 1.00000
  O9 O 0.41711 0.19678 0.84022 1.00000
  O10 O 0.58289 0.80322 0.15978 1.00000
  O11 O 0.75614 0.50353 0.86182 1.00000
  O12 O 0.24386 0.49647 0.13818 1.00000
  O13 O 0.63789 0.23508 0.62842 1.00000
  O14 O 0.36211 0.76492 0.37158 1.00000
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