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Pb7Br12O

Alexandria ALEX

Alex-ID: agm005802866 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Pb7Br12O
Alex-ID
agm005802866
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
725.30
ų
Cell a
9.5002
Å
Cell b
9.5002
Å
Cell c
9.5002
Å
α angle
106.41
°
β angle
106.41
°
γ angle
106.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pb7Br12O
Pb
7.00 · 35.0%
Br
12.00 · 60.0%
O
1.00 · 5.0%

Energy & Stability

Energy above hull
0.0926
eV/atom
Formation energy
-0.8910
eV/atom
Corrected total energy
-68.8109
eV
Raw total energy
-68.1086
eV

Electronic Structure

Indirect band gap
1.9647
eV
Direct band gap
1.9647
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB7C12_6_spg148

Decomposition

Pb2Br2O PbBr2

Computed at

2023-07-16 04:59:18.702004

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: agm005802866).

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 agm005802866
data_agm005802866
_cell_length_a     9.50019
_cell_length_b     9.50019
_cell_length_c     9.50019
_cell_angle_alpha  106.40773
_cell_angle_beta   106.40773
_cell_angle_gamma  106.40773
_cell_volume       725.30179
_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 0.97837 0.68314 0.89923 1.00000
  Pb2 Pb 0.31686 0.10077 0.02162 1.00000
  Pb3 Pb 0.10077 0.02162 0.31686 1.00000
  Pb4 Pb 0.50000 0.50000 0.50000 1.00000
  Pb5 Pb 0.89923 0.97837 0.68314 1.00000
  Pb6 Pb 0.68314 0.89923 0.97837 1.00000
  Pb7 Pb 0.02162 0.31686 0.10077 1.00000
  Br1 Br 0.93893 0.33417 0.77845 1.00000
  Br2 Br 0.66583 0.22155 0.06107 1.00000
  Br3 Br 0.45389 0.14825 0.36608 1.00000
  Br4 Br 0.85175 0.63392 0.54611 1.00000
  Br5 Br 0.22155 0.06107 0.66583 1.00000
  Br6 Br 0.63392 0.54611 0.85175 1.00000
  Br7 Br 0.36608 0.45389 0.14825 1.00000
  Br8 Br 0.77845 0.93893 0.33417 1.00000
  Br9 Br 0.14825 0.36608 0.45389 1.00000
  Br10 Br 0.54611 0.85175 0.63392 1.00000
  Br11 Br 0.33417 0.77845 0.93893 1.00000
  Br12 Br 0.06107 0.66583 0.22155 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
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