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Cs3(PdS2)2

Alexandria ALEX

Alex-ID: agm003340973 · Space group: C2/c (#15)

Basic Information

Formula
Cs3(PdS2)2
Alex-ID
agm003340973
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
581.29
ų
Cell a
7.1844
Å
Cell b
9.2313
Å
Cell c
9.2313
Å
α angle
74.34
°
β angle
82.38
°
γ angle
82.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3(PdS2)2
Cs
6.00 · 33.3%
Pd
4.00 · 22.2%
S
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1982
eV/atom
Formation energy
-0.9262
eV/atom
Corrected total energy
-75.6012
eV
Raw total energy
-70.2935
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7054
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_288_spg15

Decomposition

Cs2PdS2 Cs2Pd3S4 CsS

Computed at

2022-01-30 05:23:40.752514

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: agm003340973).

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 agm003340973
data_agm003340973
_cell_length_a     7.18435
_cell_length_b     9.23131
_cell_length_c     9.23131
_cell_angle_alpha  74.33772
_cell_angle_beta   82.38490
_cell_angle_gamma  82.38490
_cell_volume       581.28843
_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
  Cs1 Cs 0.94048 0.98730 0.27148 1.00000
  Cs2 Cs 0.55952 0.72852 0.01270 1.00000
  Cs3 Cs 0.05952 0.01270 0.72852 1.00000
  Cs4 Cs 0.44048 0.27148 0.98730 1.00000
  Cs5 Cs 0.25000 0.58215 0.41785 1.00000
  Cs6 Cs 0.75000 0.41785 0.58215 1.00000
  Pd1 Pd 0.45122 0.15565 0.41117 1.00000
  Pd2 Pd 0.04878 0.58883 0.84436 1.00000
  Pd3 Pd 0.54878 0.84435 0.58883 1.00000
  Pd4 Pd 0.95122 0.41117 0.15564 1.00000
  S1 S 0.46366 0.92407 0.34159 1.00000
  S2 S 0.03634 0.65841 0.07593 1.00000
  S3 S 0.53634 0.07593 0.65841 1.00000
  S4 S 0.96366 0.34159 0.92407 1.00000
  S5 S 0.14039 0.26568 0.34987 1.00000
  S6 S 0.35961 0.65013 0.73432 1.00000
  S7 S 0.85961 0.73432 0.65013 1.00000
  S8 S 0.64039 0.34987 0.26568 1.00000
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