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PbIBr

Alexandria ALEX

Alex-ID: agm005605000 · Space group: P2_1/m (#11)

Basic Information

Formula
PbIBr
Alex-ID
agm005605000
Elements
3
Sites
6
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
265.64
ų
Cell a
4.5593
Å
Cell b
7.9368
Å
Cell c
7.9341
Å
α angle
112.30
°
β angle
89.99
°
γ angle
89.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PbIBr
Pb
2.00 · 33.3%
I
2.00 · 33.3%
Br
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0005
eV/atom
Formation energy
-0.7818
eV/atom
Corrected total energy
-18.5536
eV
Raw total energy
-18.5536
eV

Electronic Structure

Indirect band gap
2.5074
eV
Direct band gap
2.6771
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_2120_spg11

Decomposition

PbI2 PbBr2

Computed at

2023-06-19 08:06:17.965011

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: agm005605000).

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 agm005605000
data_agm005605000
_cell_length_a     4.55933
_cell_length_b     7.93683
_cell_length_c     7.93411
_cell_angle_alpha  112.30016
_cell_angle_beta   89.99238
_cell_angle_gamma  89.91856
_cell_volume       265.63529
_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 0.93756 0.92817 0.02292 1.00000
  Pb2 Pb 0.43758 0.92344 0.51041 1.00000
  I1 I 0.93693 0.18226 0.78025 1.00000
  I2 I 0.43830 0.66937 0.75307 1.00000
  Br1 Br 0.43688 0.15020 0.26997 1.00000
  Br2 Br 0.93811 0.70149 0.26332 1.00000
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