Navigation

HEAS Data Platform · Materials Science Database

Ce(PdS3)2

Alexandria ALEX

Alex-ID: agm097154170 · Space group: C2 (#5)

Basic Information

Formula
Ce(PdS3)2
Alex-ID
agm097154170
Elements
3
Sites
9
Space group
C2 (#5)
Crystal system
monoclinic
Volume
221.62
ų
Cell a
5.3941
Å
Cell b
5.3942
Å
Cell c
8.2105
Å
α angle
104.73
°
β angle
75.28
°
γ angle
100.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(PdS3)2
Ce
1.00 · 11.1%
Pd
2.00 · 22.2%
S
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1279
eV/atom
Formation energy
-1.0918
eV/atom
Corrected total energy
-50.9108
eV
Raw total energy
-46.9300
eV

Electronic Structure

Indirect band gap
0.4721
eV
Direct band gap
0.5661
eV
DOS at Fermi level
-0.8407
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_4607_spg148

Decomposition

CeS3 Ce7(Pd3S4)8 PdS2

Computed at

2025-04-07 07:29:08

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: agm097154170).

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 agm097154170
data_agm097154170
_cell_length_a     5.39414
_cell_length_b     5.39421
_cell_length_c     8.21051
_cell_angle_alpha  104.72608
_cell_angle_beta   75.27684
_cell_angle_gamma  100.64523
_cell_volume       221.61796
_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
  Ce1 Ce 0.64324 0.64325 0.75000 1.00000
  Pd1 Pd 0.98986 0.65741 0.08391 1.00000
  Pd2 Pd 0.65742 0.98987 0.41608 1.00000
  S1 S 0.36947 0.49113 0.06331 1.00000
  S2 S 0.49114 0.36948 0.43669 1.00000
  S3 S 0.76194 0.14074 0.68606 1.00000
  S4 S 0.60832 0.83786 0.12216 1.00000
  S5 S 0.14074 0.76192 0.81394 1.00000
  S6 S 0.83787 0.60834 0.37785 1.00000
Get direct link