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Pd2S12Cl5

Alexandria ALEX

Alex-ID: agm005687055 · Space group: C2/m (#12)

Basic Information

Formula
Pd2S12Cl5
Alex-ID
agm005687055
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
636.73
ų
Cell a
6.8618
Å
Cell b
8.7566
Å
Cell c
27.4588
Å
α angle
146.64
°
β angle
90.00
°
γ angle
113.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pd2S12Cl5
Pd
2.00 · 10.5%
S
12.00 · 63.2%
Cl
5.00 · 26.3%

Energy & Stability

Energy above hull
0.1126
eV/atom
Formation energy
-0.6166
eV/atom
Corrected total energy
-77.8990
eV
Raw total energy
-69.9375
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0783
eV
DOS at Fermi level
7.0435
Total magnetisation
0.6042
μB

Additional Information

Prototype ID

A2B5C12_501_spg12

Decomposition

Pd(S3Cl)2 PdS2 SCl

Computed at

2023-06-26 18:11:03.079771

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: agm005687055).

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 agm005687055
data_agm005687055
_cell_length_a     6.86181
_cell_length_b     8.75662
_cell_length_c     27.45881
_cell_angle_alpha  146.63656
_cell_angle_beta   89.99965
_cell_angle_gamma  113.06694
_cell_volume       636.72950
_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 0.25073 1.00000 0.00000 1.00000
  Pd2 Pd 0.74927 0.00000 1.00000 1.00000
  S1 S 0.99538 0.99077 0.15314 1.00000
  S2 S 0.93822 0.35444 0.92692 1.00000
  S3 S 0.41622 0.35444 0.92692 1.00000
  S4 S 0.96938 0.45970 0.52769 1.00000
  S5 S 0.49032 0.45970 0.52769 1.00000
  S6 S 0.44982 0.89965 0.56472 1.00000
  S7 S 0.55018 0.10035 0.43528 1.00000
  S8 S 0.03062 0.54030 0.47231 1.00000
  S9 S 0.50968 0.54030 0.47231 1.00000
  S10 S 0.06178 0.64556 0.07309 1.00000
  S11 S 0.58378 0.64556 0.07308 1.00000
  S12 S 0.00462 0.00923 0.84686 1.00000
  Cl1 Cl 0.79317 0.58635 0.86269 1.00000
  Cl2 Cl 0.70543 0.41085 0.13799 1.00000
  Cl3 Cl 0.00000 0.00000 0.50000 1.00000
  Cl4 Cl 0.29457 0.58915 0.86201 1.00000
  Cl5 Cl 0.20683 0.41365 0.13731 1.00000
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