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Pd(S3Br)2

Alexandria ALEX

Alex-ID: agm005671121 · Space group: P-1 (#2)

Basic Information

Formula
Pd(S3Br)2
Alex-ID
agm005671121
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
274.97
ų
Cell a
8.2764
Å
Cell b
12.2690
Å
Cell c
11.4521
Å
α angle
157.28
°
β angle
53.25
°
γ angle
138.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pd(S3Br)2
Pd
1.00 · 11.1%
S
6.00 · 66.7%
Br
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1156
eV/atom
Formation energy
-0.4105
eV/atom
Corrected total energy
-36.9981
eV
Raw total energy
-33.0173
eV

Electronic Structure

Indirect band gap
1.0248
eV
Direct band gap
1.0513
eV
DOS at Fermi level
-0.0178
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_3213_spg2

Decomposition

S5Br2 PdS2 SBr

Computed at

2023-07-09 19:09:37.941912

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: agm005671121).

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 agm005671121
data_agm005671121
_cell_length_a     8.27639
_cell_length_b     12.26902
_cell_length_c     11.45208
_cell_angle_alpha  157.28455
_cell_angle_beta   53.25396
_cell_angle_gamma  138.71571
_cell_volume       274.96783
_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 0.50000 0.00000 0.50000 1.00000
  S1 S 0.29935 0.48920 0.20825 1.00000
  S2 S 0.90388 0.09242 0.96151 1.00000
  S3 S 0.48097 0.27731 0.94796 1.00000
  S4 S 0.70065 0.51080 0.79175 1.00000
  S5 S 0.51903 0.72269 0.05204 1.00000
  S6 S 0.09612 0.90758 0.03849 1.00000
  Br1 Br 0.19077 0.17148 0.43463 1.00000
  Br2 Br 0.80923 0.82852 0.56537 1.00000
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