Navigation

HEAS Data Platform · Materials Science Database

PbBrCl

Alexandria ALEX

Alex-ID: agm080233971 · Space group: P1 (#1)

Basic Information

Formula
PbBrCl
Alex-ID
agm080233971
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
434.05
ų
Cell a
8.3858
Å
Cell b
8.3840
Å
Cell c
8.1637
Å
α angle
105.88
°
β angle
108.53
°
γ angle
115.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PbBrCl
Pb
4.00 · 33.3%
Br
4.00 · 33.3%
Cl
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0136
eV/atom
Formation energy
-1.2232
eV/atom
Corrected total energy
-41.2185
eV
Raw total energy
-41.2185
eV

Electronic Structure

Indirect band gap
2.7831
eV
Direct band gap
2.9330
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_14867_spg1

Decomposition

PbBr2 PbCl2

Computed at

2025-02-28 16:43:55

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: agm080233971).

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 agm080233971
data_agm080233971
_cell_length_a     8.38584
_cell_length_b     8.38397
_cell_length_c     8.16373
_cell_angle_alpha  105.88497
_cell_angle_beta   108.52849
_cell_angle_gamma  115.00577
_cell_volume       434.05041
_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 0.79816 0.95627 0.92958 1.00000
  Pb2 Pb 0.29401 0.46659 0.91815 1.00000
  Pb3 Pb 0.03267 0.70558 0.41383 1.00000
  Pb4 Pb 0.54372 0.20084 0.40312 1.00000
  Br1 Br 0.08531 0.41226 0.16301 1.00000
  Br2 Br 0.99947 0.01287 0.68046 1.00000
  Br3 Br 0.51064 0.50427 0.67914 1.00000
  Br4 Br 0.49132 0.00126 0.66093 1.00000
  Cl1 Cl 0.10045 0.92268 0.18825 1.00000
  Cl2 Cl 0.58804 0.42670 0.18244 1.00000
  Cl3 Cl 0.98549 0.48621 0.63760 1.00000
  Cl4 Cl 0.57073 0.90450 0.14349 1.00000
Get direct link