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PdS4

Alexandria ALEX

Alex-ID: agm008100809 · Space group: C2/m (#12)

Basic Information

Formula
PdS4
Alex-ID
agm008100809
Elements
2
Sites
5
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
123.45
ų
Cell a
3.6132
Å
Cell b
4.7872
Å
Cell c
7.6901
Å
α angle
87.54
°
β angle
90.03
°
γ angle
68.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PdS4
Pd
1.00 · 20.0%
S
4.00 · 80.0%

Energy & Stability

Energy above hull
0.0766
eV/atom
Formation energy
-0.5518
eV/atom
Corrected total energy
-24.4614
eV
Raw total energy
-21.8076
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.6768
eV
DOS at Fermi level
1.2006
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_262_spg12

Decomposition

PdS11 PdS2

Computed at

2025-04-14 00:36:56

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: agm008100809).

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 agm008100809
data_agm008100809
_cell_length_a     3.61322
_cell_length_b     4.78722
_cell_length_c     7.69009
_cell_angle_alpha  87.54373
_cell_angle_beta   90.02697
_cell_angle_gamma  68.29046
_cell_volume       123.45011
_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 0.00004 0.99997 0.99998 1.00000
  S1 S 0.43857 0.12570 0.18327 1.00000
  S2 S 0.57772 0.84277 0.39914 1.00000
  S3 S 0.42226 0.15725 0.60089 1.00000
  S4 S 0.56142 0.87431 0.81673 1.00000
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