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PbSBr

Alexandria ALEX

Alex-ID: agm002129083 · Space group: Cm (#8)

Basic Information

Formula
PbSBr
Alex-ID
agm002129083
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
375.90
ų
Cell a
8.3984
Å
Cell b
4.2395
Å
Cell c
10.8281
Å
α angle
90.00
°
β angle
102.84
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PbSBr
Pb
4.00 · 33.3%
S
4.00 · 33.3%
Br
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0554
eV/atom
Formation energy
-0.7876
eV/atom
Corrected total energy
-47.4857
eV
Raw total energy
-44.8319
eV

Electronic Structure

Indirect band gap
1.4043
eV
Direct band gap
1.4043
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_6661_spg8

Decomposition

PbS13 PbS PbBr2

Computed at

2021-11-16 15:05:52

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: agm002129083).

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 agm002129083
data_agm002129083
_cell_length_a     8.39839
_cell_length_b     4.23953
_cell_length_c     10.82811
_cell_angle_alpha  90.00000
_cell_angle_beta   102.83809
_cell_angle_gamma  90.00000
_cell_volume       375.89967
_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 0.16395 0.00000 0.45806 1.00000
  Pb2 Pb 0.16395 0.50000 0.95806 1.00000
  Pb3 Pb 0.61268 0.00000 0.24595 1.00000
  Pb4 Pb 0.61268 0.50000 0.74595 1.00000
  S1 S 0.92716 0.00000 0.90057 1.00000
  S2 S 0.92716 0.50000 0.40057 1.00000
  S3 S 0.81640 0.00000 0.70671 1.00000
  S4 S 0.81640 0.50000 0.20671 1.00000
  Br1 Br 0.20388 0.00000 0.19363 1.00000
  Br2 Br 0.20388 0.50000 0.69363 1.00000
  Br3 Br 0.48494 0.00000 0.97045 1.00000
  Br4 Br 0.48494 0.50000 0.47045 1.00000
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