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PdS8

Alexandria ALEX

Alex-ID: agm010125945 · Space group: C2/m (#12)

Basic Information

Formula
PdS8
Alex-ID
agm010125945
Elements
2
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
214.02
ų
Cell a
5.7314
Å
Cell b
6.7589
Å
Cell c
7.7770
Å
α angle
64.41
°
β angle
74.48
°
γ angle
51.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PdS8
Pd
1.00 · 11.1%
S
8.00 · 88.9%

Energy & Stability

Energy above hull
0.1409
eV/atom
Formation energy
-0.4343
eV/atom
Corrected total energy
-42.1212
eV
Raw total energy
-36.8135
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0430
eV
DOS at Fermi level
5.0866
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB8_6_spg139

Decomposition

PdS11 PdS2

Computed at

2025-01-29 15:44:39

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: agm010125945).

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 agm010125945
data_agm010125945
_cell_length_a     5.73144
_cell_length_b     6.75890
_cell_length_c     7.77702
_cell_angle_alpha  64.40619
_cell_angle_beta   74.48059
_cell_angle_gamma  51.97020
_cell_volume       214.02072
_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 0.00000 0.00000 0.00000 1.00000
  S1 S 0.85111 0.68271 0.99971 1.00000
  S2 S 0.14889 0.31729 0.00029 1.00000
  S3 S 0.66200 0.05530 0.25954 1.00000
  S4 S 0.99953 0.22641 0.55021 1.00000
  S5 S 0.33878 0.68434 0.25830 1.00000
  S6 S 0.00047 0.77359 0.44979 1.00000
  S7 S 0.33800 0.94470 0.74046 1.00000
  S8 S 0.66122 0.31566 0.74170 1.00000
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