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Pd4S8O

Alexandria ALEX

Alex-ID: agm097765006 · Space group: Pm (#6)

Basic Information

Formula
Pd4S8O
Alex-ID
agm097765006
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
268.55
ų
Cell a
3.4948
Å
Cell b
9.7188
Å
Cell c
8.7322
Å
α angle
102.86
°
β angle
90.01
°
γ angle
111.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pd4S8O
Pd
4.00 · 30.8%
S
8.00 · 61.5%
O
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1742
eV/atom
Formation energy
-0.6519
eV/atom
Corrected total energy
-67.2234
eV
Raw total energy
-61.2134
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3300
eV
DOS at Fermi level
3.7960
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_2022_spg6

Decomposition

PdS PdS2 SO2

Computed at

2025-06-18 00:22:49

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: agm097765006).

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 agm097765006
data_agm097765006
_cell_length_a     3.49482
_cell_length_b     9.71880
_cell_length_c     8.73221
_cell_angle_alpha  102.85671
_cell_angle_beta   90.00703
_cell_angle_gamma  111.18823
_cell_volume       268.55004
_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 0.01135 0.05223 0.07535 1.00000
  Pd2 Pd 0.00131 0.53745 0.89030 1.00000
  Pd3 Pd 0.89391 0.43096 0.39995 1.00000
  Pd4 Pd 0.01777 0.05890 0.55930 1.00000
  S1 S 0.65970 0.69497 0.01436 1.00000
  S2 S 0.39703 0.43407 0.21579 1.00000
  S3 S 0.34632 0.38337 0.75183 1.00000
  S4 S 0.42069 0.96229 0.70150 1.00000
  S5 S 0.58918 0.12981 0.41159 1.00000
  S6 S 0.63720 0.67197 0.24202 1.00000
  S7 S 0.47102 0.50774 0.57992 1.00000
  S8 S 0.56923 0.10986 0.92494 1.00000
  O1 O 0.48528 0.02638 0.23314 1.00000
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