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PbBr

Alexandria ALEX

Alex-ID: agm005492726 · Space group: Pnma (#62)

Basic Information

Formula
PbBr
Alex-ID
agm005492726
Elements
2
Sites
8
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
300.79
ų
Cell a
5.2868
Å
Cell b
6.1826
Å
Cell c
9.2023
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PbBr
Pb
4.00 · 50.0%
Br
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2500
eV/atom
Formation energy
-0.4357
eV/atom
Corrected total energy
-25.0108
eV
Raw total energy
-25.0108
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0463
eV
DOS at Fermi level
1.7661
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_1504_spg62

Decomposition

PbBr2 Pb

Computed at

2023-03-20 09:32:12.186272

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: agm005492726).

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 agm005492726
data_agm005492726
_cell_length_a     5.28677
_cell_length_b     6.18264
_cell_length_c     9.20228
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       300.78777
_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 0.59237 0.25000 0.98496 1.00000
  Pb2 Pb 0.09237 0.75000 0.51504 1.00000
  Pb3 Pb 0.90763 0.25000 0.48496 1.00000
  Pb4 Pb 0.40763 0.75000 0.01504 1.00000
  Br1 Br 0.08827 0.25000 0.17519 1.00000
  Br2 Br 0.58827 0.75000 0.32481 1.00000
  Br3 Br 0.41173 0.25000 0.67519 1.00000
  Br4 Br 0.91173 0.75000 0.82481 1.00000
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