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PbBr4

Alexandria ALEX

Alex-ID: agm002139331 · Space group: P-1 (#2)

Basic Information

Formula
PbBr4
Alex-ID
agm002139331
Elements
2
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
481.44
ų
Cell a
7.9653
Å
Cell b
6.9900
Å
Cell c
11.3244
Å
α angle
72.58
°
β angle
110.37
°
γ angle
124.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PbBr4
Pb
2.00 · 20.0%
Br
8.00 · 80.0%

Energy & Stability

Energy above hull
0.1308
eV/atom
Formation energy
-0.4178
eV/atom
Corrected total energy
-24.9779
eV
Raw total energy
-24.9779
eV

Electronic Structure

Indirect band gap
1.2750
eV
Direct band gap
1.2750
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_66_spg2

Decomposition

PbBr2 Br

Computed at

2018-06-26 04:32:59

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: agm002139331).

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 agm002139331
data_agm002139331
_cell_length_a     7.96525
_cell_length_b     6.99004
_cell_length_c     11.32444
_cell_angle_alpha  72.58219
_cell_angle_beta   110.36722
_cell_angle_gamma  124.75749
_cell_volume       481.44206
_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 0.42986 0.74438 0.75016 1.00000
  Pb2 Pb 0.57012 0.25554 0.24978 1.00000
  Br1 Br 0.39090 0.40482 0.67394 1.00000
  Br2 Br 0.60907 0.59534 0.32615 1.00000
  Br3 Br 0.77461 0.08498 0.43592 1.00000
  Br4 Br 0.76121 0.42921 0.06346 1.00000
  Br5 Br 0.80546 0.08528 0.82651 1.00000
  Br6 Br 0.19442 0.91467 0.17342 1.00000
  Br7 Br 0.22554 0.91504 0.56418 1.00000
  Br8 Br 0.23881 0.57073 0.93646 1.00000
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