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LiPdS5

Alexandria ALEX

Alex-ID: agm005756646 · Space group: C2/c (#15)

Basic Information

Formula
LiPdS5
Alex-ID
agm005756646
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
283.18
ų
Cell a
5.0941
Å
Cell b
5.0941
Å
Cell c
12.1170
Å
α angle
106.19
°
β angle
106.19
°
γ angle
96.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiPdS5
Li
2.00 · 14.3%
Pd
2.00 · 14.3%
S
10.00 · 71.4%

Energy & Stability

Energy above hull
0.1503
eV/atom
Formation energy
-0.6841
eV/atom
Corrected total energy
-65.0649
eV
Raw total energy
-58.4303
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0222
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_1090_spg15

Decomposition

PdS2 Li2S LiS13

Computed at

2023-07-14 08:55:42.309357

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: agm005756646).

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 agm005756646
data_agm005756646
_cell_length_a     5.09414
_cell_length_b     5.09414
_cell_length_c     12.11697
_cell_angle_alpha  106.18531
_cell_angle_beta   106.18531
_cell_angle_gamma  96.96580
_cell_volume       283.17781
_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 0.00000 0.00000 0.00000 1.00000
  Li2 Li 0.00000 0.00000 0.50000 1.00000
  Pd1 Pd 0.66330 0.33670 0.75000 1.00000
  Pd2 Pd 0.33670 0.66330 0.25000 1.00000
  S1 S 0.13619 0.35587 0.72044 1.00000
  S2 S 0.50821 0.79242 0.46730 1.00000
  S3 S 0.35587 0.13619 0.22044 1.00000
  S4 S 0.21637 0.78363 0.75000 1.00000
  S5 S 0.20758 0.49179 0.03270 1.00000
  S6 S 0.79242 0.50821 0.96730 1.00000
  S7 S 0.78363 0.21637 0.25000 1.00000
  S8 S 0.64413 0.86381 0.77956 1.00000
  S9 S 0.49179 0.20758 0.53270 1.00000
  S10 S 0.86381 0.64413 0.27956 1.00000
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