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PbBr4

Alexandria ALEX

Alex-ID: agm005418366 · Space group: I4/m (#87)

Basic Information

Formula
PbBr4
Alex-ID
agm005418366
Elements
2
Sites
5
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
182.61
ų
Cell a
6.9894
Å
Cell b
6.9894
Å
Cell c
6.9894
Å
α angle
94.91
°
β angle
94.91
°
γ angle
145.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PbBr4
Pb
1.00 · 20.0%
Br
4.00 · 80.0%

Energy & Stability

Energy above hull
0.3487
eV/atom
Formation energy
-0.1999
eV/atom
Corrected total energy
-11.3994
eV
Raw total energy
-11.3994
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0103
eV
DOS at Fermi level
4.2326
Total magnetisation
2.0477
μB

Additional Information

Prototype ID

AB4_43_spg87

Decomposition

PbBr2 Br

Computed at

2023-03-17 11:04:59.980574

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: agm005418366).

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 agm005418366
data_agm005418366
_cell_length_a     6.98937
_cell_length_b     6.98937
_cell_length_c     6.98937
_cell_angle_alpha  94.90513
_cell_angle_beta   94.90513
_cell_angle_gamma  145.99490
_cell_volume       182.60935
_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 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.26820 0.60487 0.87308 1.00000
  Br2 Br 0.60487 0.73180 0.33667 1.00000
  Br3 Br 0.73180 0.39513 0.12692 1.00000
  Br4 Br 0.39513 0.26820 0.66333 1.00000
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