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PbSBr

Alexandria ALEX

Alex-ID: agm002129082 · Space group: Cm (#8)

Basic Information

Formula
PbSBr
Alex-ID
agm002129082
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
201.11
ų
Cell a
5.1728
Å
Cell b
5.2162
Å
Cell c
8.8346
Å
α angle
75.17
°
β angle
75.30
°
γ angle
62.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PbSBr
Pb
2.00 · 33.3%
S
2.00 · 33.3%
Br
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1061
eV/atom
Formation energy
-0.7369
eV/atom
Corrected total energy
-23.4387
eV
Raw total energy
-22.1118
eV

Electronic Structure

Indirect band gap
1.7867
eV
Direct band gap
1.8277
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7072_spg8

Decomposition

PbS13 PbS PbBr2

Computed at

2021-11-16 15:04:21

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: agm002129082).

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 agm002129082
data_agm002129082
_cell_length_a     5.17282
_cell_length_b     5.21617
_cell_length_c     8.83462
_cell_angle_alpha  75.16572
_cell_angle_beta   75.30474
_cell_angle_gamma  62.08621
_cell_volume       201.10909
_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
  Pb1 Pb 0.75786 0.54353 0.75203 1.00000
  Pb2 Pb 0.20461 0.99198 0.22058 1.00000
  S1 S 0.49393 0.28064 0.28270 1.00000
  S2 S 0.70252 0.49174 0.09464 1.00000
  Br1 Br 0.41080 0.18923 0.85128 1.00000
  Br2 Br 0.15763 0.93528 0.58976 1.00000
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