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Pb6I7Br5

Alexandria ALEX

Alex-ID: agm005580438 · Space group: Amm2 (#38)

Basic Information

Formula
Pb6I7Br5
Alex-ID
agm005580438
Elements
3
Sites
18
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
792.75
ų
Cell a
7.4809
Å
Cell b
7.4809
Å
Cell c
14.1999
Å
α angle
90.00
°
β angle
90.00
°
γ angle
93.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pb6I7Br5
Pb
6.00 · 33.3%
I
7.00 · 38.9%
Br
5.00 · 27.8%

Energy & Stability

Energy above hull
0.0341
eV/atom
Formation energy
-0.7262
eV/atom
Corrected total energy
-54.5371
eV
Raw total energy
-54.5371
eV

Electronic Structure

Indirect band gap
2.1931
eV
Direct band gap
2.2852
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B6C7_3_spg38

Decomposition

PbI2 PbBr2

Computed at

2023-06-08 13:18:37.313566

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: agm005580438).

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 agm005580438
data_agm005580438
_cell_length_a     7.48087
_cell_length_b     7.48087
_cell_length_c     14.19987
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  93.98724
_cell_volume       792.74905
_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 0.99613 0.99613 0.16580 1.00000
  Pb2 Pb 0.99613 0.99613 0.83420 1.00000
  Pb3 Pb 0.01499 0.01499 0.50000 1.00000
  Pb4 Pb 0.49431 0.49431 0.32685 1.00000
  Pb5 Pb 0.49684 0.49684 1.00000 1.00000
  Pb6 Pb 0.49431 0.49431 0.67315 1.00000
  I1 I 0.19749 0.79068 1.00000 1.00000
  I2 I 0.20865 0.80474 0.66796 1.00000
  I3 I 0.20865 0.80474 0.33204 1.00000
  I4 I 0.69926 0.69926 0.50000 1.00000
  I5 I 0.79068 0.19749 1.00000 1.00000
  I6 I 0.80474 0.20865 0.66796 1.00000
  I7 I 0.80474 0.20865 0.33204 1.00000
  Br1 Br 0.29806 0.29806 0.16111 1.00000
  Br2 Br 0.29806 0.29806 0.83889 1.00000
  Br3 Br 0.31113 0.31113 0.50000 1.00000
  Br4 Br 0.69291 0.69291 0.16619 1.00000
  Br5 Br 0.69291 0.69291 0.83381 1.00000
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