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PdS2

Alexandria ALEX

Alex-ID: agm075012502 · Space group: P1 (#1)

Basic Information

Formula
PdS2
Alex-ID
agm075012502
Elements
2
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
184.59
ų
Cell a
4.8017
Å
Cell b
5.4658
Å
Cell c
7.9624
Å
α angle
96.50
°
β angle
93.48
°
γ angle
116.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PdS2
Pd
3.00 · 33.3%
S
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0724
eV/atom
Formation energy
-0.6356
eV/atom
Corrected total energy
-46.0638
eV
Raw total energy
-42.0831
eV

Electronic Structure

Indirect band gap
0.3428
eV
Direct band gap
0.4964
eV
DOS at Fermi level
-0.1416
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_114_spg180

Decomposition

PdS2

Computed at

2025-01-16 06:20:51

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: agm075012502).

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 agm075012502
data_agm075012502
_cell_length_a     4.80171
_cell_length_b     5.46575
_cell_length_c     7.96240
_cell_angle_alpha  96.49932
_cell_angle_beta   93.48078
_cell_angle_gamma  116.35892
_cell_volume       184.59161
_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 0.59491 0.16272 0.88904 1.00000
  Pd2 Pd 0.42228 0.53426 0.54759 1.00000
  Pd3 Pd 0.01183 0.79668 0.21952 1.00000
  S1 S 0.52557 0.12098 0.17799 1.00000
  S2 S 0.43119 0.67928 0.84190 1.00000
  S3 S 0.19229 0.83372 0.50815 1.00000
  S4 S 0.49105 0.48498 0.25811 1.00000
  S5 S 0.59805 0.20433 0.59756 1.00000
  S6 S 0.83664 0.64979 0.92695 1.00000
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