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PdSCl6

Alexandria ALEX

Alex-ID: agm005802273 · Space group: P1 (#1)

Basic Information

Formula
PdSCl6
Alex-ID
agm005802273
Elements
3
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
497.24
ų
Cell a
10.7362
Å
Cell b
6.5006
Å
Cell c
9.3784
Å
α angle
101.55
°
β angle
123.30
°
γ angle
101.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PdSCl6
Pd
2.00 · 12.5%
S
2.00 · 12.5%
Cl
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0882
eV/atom
Formation energy
-0.6982
eV/atom
Corrected total energy
-44.8586
eV
Raw total energy
-43.5316
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
7.2936
Total magnetisation
0.8826
μB

Additional Information

Prototype ID

ABC6_1001_spg1

Decomposition

PdCl4 Pd(SCl3)2 SCl4

Computed at

2023-07-25 07:54:41.653110

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: agm005802273).

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 agm005802273
data_agm005802273
_cell_length_a     10.73621
_cell_length_b     6.50060
_cell_length_c     9.37842
_cell_angle_alpha  101.54728
_cell_angle_beta   123.29931
_cell_angle_gamma  101.29469
_cell_volume       497.23552
_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 0.83788 0.00687 0.48835 1.00000
  Pd2 Pd 0.53657 0.49193 0.49503 1.00000
  S1 S 0.00397 0.47550 0.03764 1.00000
  S2 S 0.44178 0.11361 0.02548 1.00000
  Cl1 Cl 0.27395 0.80248 0.87825 1.00000
  Cl2 Cl 0.89970 0.27540 0.10870 1.00000
  Cl3 Cl 0.68806 0.63071 0.39861 1.00000
  Cl4 Cl 0.02870 0.32215 0.55897 1.00000
  Cl5 Cl 0.97087 0.06780 0.79406 1.00000
  Cl6 Cl 0.06475 0.78800 0.20496 1.00000
  Cl7 Cl 0.56372 0.81817 0.67199 1.00000
  Cl8 Cl 0.47815 0.11522 0.33896 1.00000
  Cl9 Cl 0.70650 0.94542 0.17975 1.00000
  Cl10 Cl 0.44116 0.20702 0.83031 1.00000
  Cl11 Cl 0.77928 0.47923 0.75886 1.00000
  Cl12 Cl 0.28495 0.46051 0.23009 1.00000
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