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Pd2S3Cl4

Alexandria ALEX

Alex-ID: agm005652199 · Space group: C2/c (#15)

Basic Information

Formula
Pd2S3Cl4
Alex-ID
agm005652199
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
535.23
ų
Cell a
21.1977
Å
Cell b
7.8222
Å
Cell c
7.8222
Å
α angle
69.33
°
β angle
42.42
°
γ angle
42.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pd2S3Cl4
Pd
4.00 · 22.2%
S
6.00 · 33.3%
Cl
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1225
eV/atom
Formation energy
-0.6941
eV/atom
Corrected total energy
-68.0609
eV
Raw total energy
-64.0801
eV

Electronic Structure

Indirect band gap
0.2326
eV
Direct band gap
0.2700
eV
DOS at Fermi level
2.1674
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1318_spg15

Decomposition

PdSCl SCl PdCl2

Computed at

2023-06-29 03:09:24.150098

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: agm005652199).

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 agm005652199
data_agm005652199
_cell_length_a     21.19772
_cell_length_b     7.82223
_cell_length_c     7.82223
_cell_angle_alpha  69.32903
_cell_angle_beta   42.42384
_cell_angle_gamma  42.42386
_cell_volume       535.23355
_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 0.39964 0.30585 0.46770 1.00000
  Pd2 Pd 0.10036 0.53230 0.69415 1.00000
  Pd3 Pd 0.60036 0.69415 0.53230 1.00000
  Pd4 Pd 0.89964 0.46770 0.30585 1.00000
  S1 S 0.99177 0.02475 0.13007 1.00000
  S2 S 0.50823 0.86993 0.97525 1.00000
  S3 S 0.00823 0.97525 0.86993 1.00000
  S4 S 0.49177 0.13007 0.02475 1.00000
  S5 S 0.25000 0.55356 0.44644 1.00000
  S6 S 0.75000 0.44644 0.55356 1.00000
  Cl1 Cl 0.42875 0.94046 0.56342 1.00000
  Cl2 Cl 0.07125 0.43658 0.05954 1.00000
  Cl3 Cl 0.57125 0.05954 0.43658 1.00000
  Cl4 Cl 0.92875 0.56342 0.94046 1.00000
  Cl5 Cl 0.87266 0.41264 0.65617 1.00000
  Cl6 Cl 0.62734 0.34383 0.58736 1.00000
  Cl7 Cl 0.12734 0.58736 0.34383 1.00000
  Cl8 Cl 0.37266 0.65617 0.41264 1.00000
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