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PbBr2

Alexandria ALEX

Alex-ID: agm005509340 · Space group: P6_3/mmc (#194)

Basic Information

Formula
PbBr2
Alex-ID
agm005509340
Elements
2
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
600.71
ų
Cell a
7.1563
Å
Cell b
7.1563
Å
Cell c
13.5442
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PbBr2
Pb
4.00 · 33.3%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.3506
eV/atom
Formation energy
-0.5637
eV/atom
Corrected total energy
-34.9807
eV
Raw total energy
-34.9807
eV

Electronic Structure

Indirect band gap
1.8831
eV
Direct band gap
1.8890
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0672
μB

Additional Information

Prototype ID

AB2_2214_spg194

Decomposition

PbBr2

Computed at

2023-03-23 13:59:26

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: agm005509340).

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 agm005509340
data_agm005509340
_cell_length_a     7.15632
_cell_length_b     7.15632
_cell_length_c     13.54416
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       600.70600
_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 0.33333 0.66667 0.88708 1.00000
  Pb2 Pb 0.66667 0.33333 0.38708 1.00000
  Pb3 Pb 0.66667 0.33333 0.11292 1.00000
  Pb4 Pb 0.33333 0.66667 0.61292 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
  Br2 Br 0.00000 0.00000 0.50000 1.00000
  Br3 Br 0.83744 0.67489 0.25000 1.00000
  Br4 Br 0.16256 0.32511 0.75000 1.00000
  Br5 Br 0.32511 0.16256 0.25000 1.00000
  Br6 Br 0.83744 0.16256 0.25000 1.00000
  Br7 Br 0.16256 0.83744 0.75000 1.00000
  Br8 Br 0.67489 0.83744 0.75000 1.00000
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