BPb7Br3O7
Alexandria ALEXAlex-ID: agm005232735 · Space group: C2/c (#15)
Basic Information
Formula
BPb7Br3O7
Alex-ID
agm005232735
Elements
4
Sites
72
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
1,660.91
ų
Cell a
9.5654
Å
Cell b
9.5654
Å
Cell c
21.9895
Å
α angle
83.07
°
β angle
83.07
°
γ angle
56.45
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
BPb7Br3O7
B
4.00 · 5.6%
Pb
28.00 · 38.9%
Br
12.00 · 16.7%
O
28.00 · 38.9%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.5907
eV/atom
Corrected total energy
-403.9811
eV
Raw total energy
-384.3170
eV
Electronic Structure
Indirect band gap
1.9858
eV
Direct band gap
2.0121
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB3C7D7_0_spg15
Decomposition
BPb7Br3O7
Computed at
2023-04-28 04:46:20.470775
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: agm005232735).
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
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005232735
data_agm005232735
_cell_length_a 9.56543
_cell_length_b 9.56543
_cell_length_c 21.98949
_cell_angle_alpha 83.06939
_cell_angle_beta 83.06939
_cell_angle_gamma 56.44554
_cell_volume 1660.90892
_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
B1 B 0.72049 0.71329 0.28624 1.00000
B2 B 0.28671 0.27951 0.21376 1.00000
B3 B 0.27951 0.28671 0.71376 1.00000
B4 B 0.71329 0.72049 0.78624 1.00000
Pb1 Pb 0.75297 0.61870 0.42232 1.00000
Pb2 Pb 0.38130 0.24703 0.07768 1.00000
Pb3 Pb 0.24703 0.38130 0.57768 1.00000
Pb4 Pb 0.61870 0.75297 0.92232 1.00000
Pb5 Pb 0.62141 0.31485 0.44950 1.00000
Pb6 Pb 0.68515 0.37859 0.05050 1.00000
Pb7 Pb 0.37859 0.68515 0.55050 1.00000
Pb8 Pb 0.31485 0.62141 0.94950 1.00000
Pb9 Pb 0.07194 0.14746 0.48547 1.00000
Pb10 Pb 0.85254 0.92806 0.01453 1.00000
Pb11 Pb 0.92806 0.85254 0.51453 1.00000
Pb12 Pb 0.14746 0.07194 0.98547 1.00000
Pb13 Pb 0.43353 0.09650 0.35621 1.00000
Pb14 Pb 0.90350 0.56647 0.14379 1.00000
Pb15 Pb 0.56647 0.90350 0.64379 1.00000
Pb16 Pb 0.09650 0.43353 0.85621 1.00000
Pb17 Pb 0.70373 0.22237 0.61373 1.00000
Pb18 Pb 0.77763 0.29627 0.88627 1.00000
Pb19 Pb 0.29627 0.77763 0.38627 1.00000
Pb20 Pb 0.22237 0.70373 0.11373 1.00000
Pb21 Pb 0.98285 0.24286 0.32037 1.00000
Pb22 Pb 0.75714 0.01715 0.17963 1.00000
Pb23 Pb 0.01715 0.75714 0.67963 1.00000
Pb24 Pb 0.24286 0.98285 0.82037 1.00000
Pb25 Pb 0.12407 0.58156 0.28419 1.00000
Pb26 Pb 0.41844 0.87593 0.21581 1.00000
Pb27 Pb 0.87593 0.41844 0.71581 1.00000
Pb28 Pb 0.58156 0.12407 0.78419 1.00000
Br1 Br 0.19051 0.47151 0.41563 1.00000
Br2 Br 0.52849 0.80949 0.08437 1.00000
Br3 Br 0.80949 0.52849 0.58437 1.00000
Br4 Br 0.47151 0.19051 0.91563 1.00000
Br5 Br 0.50698 0.49302 0.25000 1.00000
Br6 Br 0.49302 0.50698 0.75000 1.00000
Br7 Br 0.50000 0.00000 0.50000 1.00000
Br8 Br 0.00000 0.50000 0.00000 1.00000
Br9 Br 0.88876 0.96968 0.34504 1.00000
Br10 Br 0.03032 0.11124 0.15496 1.00000
Br11 Br 0.11124 0.03032 0.65496 1.00000
Br12 Br 0.96968 0.88876 0.84504 1.00000
O1 O 0.51933 0.60784 0.44943 1.00000
O2 O 0.39216 0.48067 0.05057 1.00000
O3 O 0.48067 0.39216 0.55057 1.00000
O4 O 0.60784 0.51933 0.94943 1.00000
O5 O 0.83328 0.13774 0.51924 1.00000
O6 O 0.86226 0.16672 0.98076 1.00000
O7 O 0.16672 0.86226 0.48076 1.00000
O8 O 0.13774 0.83328 0.01924 1.00000
O9 O 0.57786 0.80339 0.32534 1.00000
O10 O 0.19661 0.42214 0.17466 1.00000
O11 O 0.42214 0.19661 0.67466 1.00000
O12 O 0.80339 0.57786 0.82534 1.00000
O13 O 0.21804 0.06327 0.37760 1.00000
O14 O 0.93673 0.78196 0.12240 1.00000
O15 O 0.78196 0.93673 0.62240 1.00000
O16 O 0.06327 0.21804 0.87760 1.00000
O17 O 0.86326 0.33691 0.41322 1.00000
O18 O 0.66309 0.13674 0.08678 1.00000
O19 O 0.13674 0.66309 0.58678 1.00000
O20 O 0.33691 0.86326 0.91322 1.00000
O21 O 0.87099 0.58509 0.30956 1.00000
O22 O 0.41491 0.12901 0.19044 1.00000
O23 O 0.12901 0.41491 0.69044 1.00000
O24 O 0.58509 0.87099 0.80956 1.00000
O25 O 0.70673 0.75394 0.22306 1.00000
O26 O 0.24606 0.29327 0.27694 1.00000
O27 O 0.29327 0.24606 0.77694 1.00000
O28 O 0.75394 0.70673 0.72306 1.00000
