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Pb5Br

Alexandria ALEX

Alex-ID: agm005463540 · Space group: Cmmm (#65)

Basic Information

Formula
Pb5Br
Alex-ID
agm005463540
Elements
2
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
187.81
ų
Cell a
9.2066
Å
Cell b
9.2066
Å
Cell c
5.7975
Å
α angle
90.00
°
β angle
90.00
°
γ angle
157.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pb5Br
Pb
5.00 · 83.3%
Br
1.00 · 16.7%

Energy & Stability

Energy above hull
0.1391
eV/atom
Formation energy
-0.0894
eV/atom
Corrected total energy
-20.7512
eV
Raw total energy
-20.7512
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5746
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_1_spg38

Decomposition

PbBr2 Pb

Computed at

2023-03-19 06:40:53.222798

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: agm005463540).

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 agm005463540
data_agm005463540
_cell_length_a     9.20664
_cell_length_b     9.20664
_cell_length_c     5.79747
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  157.53052
_cell_volume       187.81120
_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 0.30276 0.69724 0.00000 1.00000
  Pb2 Pb 0.64154 0.35846 0.00000 1.00000
  Pb3 Pb 0.47224 0.52776 0.50000 1.00000
  Pb4 Pb 0.80734 0.19266 0.50000 1.00000
  Pb5 Pb 0.13716 0.86284 0.50000 1.00000
  Br1 Br 0.97229 0.02771 0.00000 1.00000
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