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PdSBr

Alexandria ALEX

Alex-ID: agm002129102 · Space group: P1 (#1)

Basic Information

Formula
PdSBr
Alex-ID
agm002129102
Elements
3
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
160.66
ų
Cell a
4.0776
Å
Cell b
6.4504
Å
Cell c
6.7675
Å
α angle
66.44
°
β angle
82.63
°
γ angle
80.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PdSBr
S
2.00 · 33.3%
Br
2.00 · 33.3%
Pd
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1180
eV/atom
Formation energy
-0.3976
eV/atom
Corrected total energy
-24.3718
eV
Raw total energy
-23.0449
eV

Electronic Structure

Indirect band gap
0.5502
eV
Direct band gap
0.7386
eV
DOS at Fermi level
-0.1237
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7074_spg1

Decomposition

PdSBr

Computed at

2021-11-16 15:08:49

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: agm002129102).

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 agm002129102
data_agm002129102
_cell_length_a     4.07760
_cell_length_b     6.45036
_cell_length_c     6.76749
_cell_angle_alpha  66.44038
_cell_angle_beta   82.62832
_cell_angle_gamma  80.82501
_cell_volume       160.66325
_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
  S1 S 0.73259 0.05842 0.35610 1.00000
  S2 S 0.38292 0.25222 0.15733 1.00000
  Br1 Br 0.69677 0.80537 0.98144 1.00000
  Br2 Br 0.23718 0.50509 0.61164 1.00000
  Pd1 Pd 0.72825 0.36272 0.86142 1.00000
  Pd2 Pd 0.11923 0.99631 0.10016 1.00000
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