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Pb3Br2

Alexandria ALEX

Alex-ID: agm005406944 · Space group: R-3m (#166)

Basic Information

Formula
Pb3Br2
Alex-ID
agm005406944
Elements
2
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
182.83
ų
Cell a
13.5306
Å
Cell b
13.5306
Å
Cell c
13.5306
Å
α angle
16.91
°
β angle
16.91
°
γ angle
16.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pb3Br2
Pb
3.00 · 60.0%
Br
2.00 · 40.0%

Energy & Stability

Energy above hull
0.2070
eV/atom
Formation energy
-0.3416
eV/atom
Corrected total energy
-16.1787
eV
Raw total energy
-16.1787
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0204
eV
DOS at Fermi level
1.9254
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_74_spg166

Decomposition

PbBr2 Pb

Computed at

2023-03-17 10:57:19.070104

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: agm005406944).

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 agm005406944
data_agm005406944
_cell_length_a     13.53057
_cell_length_b     13.53057
_cell_length_c     13.53057
_cell_angle_alpha  16.91082
_cell_angle_beta   16.91082
_cell_angle_gamma  16.91082
_cell_volume       182.83362
_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 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.80230 0.80230 0.80230 1.00000
  Pb3 Pb 0.19770 0.19770 0.19770 1.00000
  Br1 Br 0.38262 0.38262 0.38262 1.00000
  Br2 Br 0.61738 0.61738 0.61738 1.00000
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