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PbBr3

Alexandria ALEX

Alex-ID: agm005496648 · Space group: Cmcm (#63)

Basic Information

Formula
PbBr3
Alex-ID
agm005496648
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
404.16
ų
Cell a
10.5528
Å
Cell b
10.5528
Å
Cell c
4.9244
Å
α angle
90.00
°
β angle
90.00
°
γ angle
132.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PbBr3
Pb
2.00 · 25.0%
Br
6.00 · 75.0%

Energy & Stability

Energy above hull
0.3465
eV/atom
Formation energy
-0.3392
eV/atom
Corrected total energy
-20.1679
eV
Raw total energy
-20.1679
eV

Electronic Structure

Indirect band gap
0.6677
eV
Direct band gap
0.9536
eV
DOS at Fermi level
-0.1747
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_187_spg63

Decomposition

PbBr2 Br

Computed at

2023-03-18 09:26:03.059909

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: agm005496648).

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 agm005496648
data_agm005496648
_cell_length_a     10.55277
_cell_length_b     10.55277
_cell_length_c     4.92441
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  132.52298
_cell_volume       404.16448
_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 0.42211 0.57789 0.75000 1.00000
  Pb2 Pb 0.57789 0.42211 0.25000 1.00000
  Br1 Br 0.98085 0.01915 0.25000 1.00000
  Br2 Br 0.01915 0.98085 0.75000 1.00000
  Br3 Br 0.42642 0.09938 0.25000 1.00000
  Br4 Br 0.57358 0.90062 0.75000 1.00000
  Br5 Br 0.90062 0.57358 0.25000 1.00000
  Br6 Br 0.09938 0.42642 0.75000 1.00000
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