Pb13(Br3O5)2
Alexandria ALEXAlex-ID: agm005228673 · Space group: C2/c (#15)
Basic Information
Formula
Pb13(Br3O5)2
Alex-ID
agm005228673
Elements
3
Sites
58
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
1,525.84
ų
Cell a
9.1677
Å
Cell b
9.1677
Å
Cell c
24.6976
Å
α angle
82.20
°
β angle
82.20
°
γ angle
48.02
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Pb13(Br3O5)2
Pb
26.00 · 44.8%
Br
12.00 · 20.7%
O
20.00 · 34.5%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.3594
eV/atom
Corrected total energy
-294.5021
eV
Raw total energy
-280.4563
eV
Electronic Structure
Indirect band gap
2.0695
eV
Direct band gap
2.0695
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A6B10C13_1_spg15
Decomposition
Pb13(Br3O5)2
Computed at
2023-03-30 04:06:08.279566
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: agm005228673).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005228673
data_agm005228673
_cell_length_a 9.16768
_cell_length_b 9.16768
_cell_length_c 24.69760
_cell_angle_alpha 82.19584
_cell_angle_beta 82.19584
_cell_angle_gamma 48.01662
_cell_volume 1525.83743
_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 0.37393 0.15996 0.93849 1.00000
Pb2 Pb 0.98965 0.84845 0.13097 1.00000
Pb3 Pb 0.25027 0.39797 0.64858 1.00000
Pb4 Pb 0.78379 0.21621 0.25000 1.00000
Pb5 Pb 0.84845 0.98965 0.63097 1.00000
Pb6 Pb 0.89492 0.31581 0.70590 1.00000
Pb7 Pb 0.71726 0.18725 0.01149 1.00000
Pb8 Pb 0.01035 0.15155 0.86903 1.00000
Pb9 Pb 0.06344 0.21159 0.07994 1.00000
Pb10 Pb 0.10508 0.68419 0.29410 1.00000
Pb11 Pb 0.74973 0.60203 0.35142 1.00000
Pb12 Pb 0.39797 0.25027 0.14858 1.00000
Pb13 Pb 0.15996 0.37393 0.43849 1.00000
Pb14 Pb 0.68419 0.10508 0.79410 1.00000
Pb15 Pb 0.31581 0.89492 0.20590 1.00000
Pb16 Pb 0.28274 0.81275 0.98851 1.00000
Pb17 Pb 0.93656 0.78841 0.92006 1.00000
Pb18 Pb 0.21621 0.78379 0.75000 1.00000
Pb19 Pb 0.62607 0.84004 0.06151 1.00000
Pb20 Pb 0.15155 0.01035 0.36903 1.00000
Pb21 Pb 0.18725 0.71726 0.51149 1.00000
Pb22 Pb 0.81275 0.28274 0.48851 1.00000
Pb23 Pb 0.78841 0.93656 0.42006 1.00000
Pb24 Pb 0.60203 0.74973 0.85142 1.00000
Pb25 Pb 0.21159 0.06344 0.57994 1.00000
Pb26 Pb 0.84004 0.62607 0.56151 1.00000
Br1 Br 0.50264 0.55785 0.13602 1.00000
Br2 Br 0.64963 0.97917 0.24882 1.00000
Br3 Br 0.44215 0.49736 0.36398 1.00000
Br4 Br 0.97917 0.64963 0.74882 1.00000
Br5 Br 0.55785 0.50264 0.63602 1.00000
Br6 Br 0.81842 0.50247 0.95851 1.00000
Br7 Br 0.50247 0.81842 0.45851 1.00000
Br8 Br 0.49753 0.18158 0.54149 1.00000
Br9 Br 0.18158 0.49753 0.04149 1.00000
Br10 Br 0.49736 0.44215 0.86398 1.00000
Br11 Br 0.02083 0.35037 0.25118 1.00000
Br12 Br 0.35037 0.02083 0.75118 1.00000
O1 O 0.01695 0.32772 0.51781 1.00000
O2 O 0.98305 0.67228 0.48219 1.00000
O3 O 0.04921 0.34183 0.63310 1.00000
O4 O 0.97203 0.98199 0.31733 1.00000
O5 O 0.95079 0.65817 0.36690 1.00000
O6 O 0.98199 0.97203 0.81733 1.00000
O7 O 0.00287 0.01876 0.55749 1.00000
O8 O 0.02797 0.01801 0.68267 1.00000
O9 O 0.04399 0.67358 0.59717 1.00000
O10 O 0.34183 0.04921 0.13310 1.00000
O11 O 0.65817 0.95079 0.86690 1.00000
O12 O 0.32642 0.95601 0.90283 1.00000
O13 O 0.32772 0.01695 0.01781 1.00000
O14 O 0.01801 0.02797 0.18267 1.00000
O15 O 0.67228 0.98305 0.98219 1.00000
O16 O 0.95601 0.32642 0.40283 1.00000
O17 O 0.01876 0.00287 0.05749 1.00000
O18 O 0.67358 0.04399 0.09717 1.00000
O19 O 0.98124 0.99713 0.94251 1.00000
O20 O 0.99713 0.98124 0.44251 1.00000
