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Pb2SeBr2

Alexandria ALEX

Alex-ID: agm003397372 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Pb2SeBr2
Alex-ID
agm003397372
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
721.14
ų
Cell a
7.6800
Å
Cell b
8.6830
Å
Cell c
11.3843
Å
α angle
90.00
°
β angle
71.79
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pb2SeBr2
Pb
8.00 · 40.0%
Se
4.00 · 20.0%
Br
8.00 · 40.0%

Energy & Stability

Energy above hull
0.0476
eV/atom
Formation energy
-0.7266
eV/atom
Corrected total energy
-71.5450
eV
Raw total energy
-71.5450
eV

Electronic Structure

Indirect band gap
1.7653
eV
Direct band gap
1.8414
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1451_spg14

Decomposition

PbSe PbBr2

Computed at

2022-02-12 00:53:57.096812

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: agm003397372).

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 agm003397372
data_agm003397372
_cell_length_a     7.67996
_cell_length_b     8.68297
_cell_length_c     11.38431
_cell_angle_alpha  90.00000
_cell_angle_beta   71.79060
_cell_angle_gamma  90.00000
_cell_volume       721.14291
_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 0.76543 0.11508 0.15598 1.00000
  Pb2 Pb 0.26543 0.38492 0.15598 1.00000
  Pb3 Pb 0.73457 0.61508 0.84402 1.00000
  Pb4 Pb 0.23457 0.88492 0.84402 1.00000
  Pb5 Pb 0.74146 0.37588 0.48213 1.00000
  Pb6 Pb 0.24146 0.12412 0.48213 1.00000
  Pb7 Pb 0.75854 0.87588 0.51787 1.00000
  Pb8 Pb 0.25854 0.62412 0.51787 1.00000
  Se1 Se 0.49318 0.35109 0.32689 1.00000
  Se2 Se 0.50682 0.64891 0.67311 1.00000
  Se3 Se 0.99318 0.14891 0.32689 1.00000
  Se4 Se 0.00682 0.85109 0.67311 1.00000
  Br1 Br 0.60822 0.28028 0.96955 1.00000
  Br2 Br 0.10822 0.21972 0.96955 1.00000
  Br3 Br 0.89178 0.78028 0.03045 1.00000
  Br4 Br 0.39178 0.71972 0.03045 1.00000
  Br5 Br 0.99764 0.63008 0.34152 1.00000
  Br6 Br 0.49764 0.86992 0.34152 1.00000
  Br7 Br 0.50236 0.13008 0.65848 1.00000
  Br8 Br 0.00236 0.36992 0.65848 1.00000
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