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Pd5S3

Alexandria ALEX

Alex-ID: agm010023974 · Space group: C2/m (#12)

Basic Information

Formula
Pd5S3
Alex-ID
agm010023974
Elements
2
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
276.91
ų
Cell a
3.3865
Å
Cell b
4.0456
Å
Cell c
22.4893
Å
α angle
84.89
°
β angle
81.36
°
γ angle
65.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pd5S3
Pd
10.00 · 62.5%
S
6.00 · 37.5%

Energy & Stability

Energy above hull
0.1422
eV/atom
Formation energy
-0.3839
eV/atom
Corrected total energy
-82.8350
eV
Raw total energy
-78.8542
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
11.1110
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_1647_spg63

Decomposition

Pd16S7 PdS

Computed at

2024-04-19 22:51:26.056483

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: agm010023974).

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 agm010023974
data_agm010023974
_cell_length_a     3.38655
_cell_length_b     4.04563
_cell_length_c     22.48930
_cell_angle_alpha  84.89267
_cell_angle_beta   81.35783
_cell_angle_gamma  65.42612
_cell_volume       276.90947
_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
  Pd1 Pd 0.32978 0.03337 0.15646 1.00000
  Pd2 Pd 0.35376 0.97837 0.65341 1.00000
  Pd3 Pd 0.64624 0.02163 0.34659 1.00000
  Pd4 Pd 0.67022 0.96663 0.84354 1.00000
  Pd5 Pd 0.31280 0.29953 0.53652 1.00000
  Pd6 Pd 0.62304 0.68551 0.03597 1.00000
  Pd7 Pd 0.37696 0.31449 0.96403 1.00000
  Pd8 Pd 0.68720 0.70047 0.46348 1.00000
  Pd9 Pd 0.58448 0.36955 0.72899 1.00000
  Pd10 Pd 0.41552 0.63045 0.27101 1.00000
  S1 S 0.97499 0.88078 0.58080 1.00000
  S2 S 0.87911 0.08892 0.07935 1.00000
  S3 S 0.12089 0.91108 0.92065 1.00000
  S4 S 0.02501 0.11922 0.41920 1.00000
  S5 S 0.25369 0.95393 0.76623 1.00000
  S6 S 0.74631 0.04607 0.23377 1.00000
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