BPb7I3O7
Alexandria ALEXAlex-ID: agm008965631 · Space group: C2/c (#15)
Basic Information
Formula
BPb7I3O7
Alex-ID
agm008965631
Elements
4
Sites
72
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
1,786.74
ų
Cell a
9.8930
Å
Cell b
9.8930
Å
Cell c
22.6211
Å
α angle
80.91
°
β angle
99.09
°
γ angle
124.90
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
BPb7I3O7
B
4.00 · 5.6%
Pb
28.00 · 38.9%
I
12.00 · 16.7%
O
28.00 · 38.9%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.5161
eV/atom
Corrected total energy
-397.1309
eV
Raw total energy
-377.4668
eV
Electronic Structure
Indirect band gap
1.9900
eV
Direct band gap
2.0954
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB3C7D7_0_spg15
Decomposition
BPb7I3O7
Computed at
2025-02-16 02:59:56.089782
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: agm008965631).
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 agm008965631
data_agm008965631
_cell_length_a 9.89302
_cell_length_b 9.89302
_cell_length_c 22.62109
_cell_angle_alpha 80.90616
_cell_angle_beta 99.09384
_cell_angle_gamma 124.89842
_cell_volume 1786.74032
_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 0.71898 0.28569 0.21453 1.00000
B2 B 0.28569 0.71898 0.28547 1.00000
B3 B 0.28102 0.71431 0.78547 1.00000
B4 B 0.71431 0.28102 0.71453 1.00000
Pb1 Pb 0.61791 0.25658 0.08134 1.00000
Pb2 Pb 0.25658 0.61791 0.41866 1.00000
Pb3 Pb 0.38209 0.74342 0.91866 1.00000
Pb4 Pb 0.74342 0.38209 0.58134 1.00000
Pb5 Pb 0.31783 0.37682 0.04812 1.00000
Pb6 Pb 0.37682 0.31783 0.45188 1.00000
Pb7 Pb 0.68217 0.62318 0.95188 1.00000
Pb8 Pb 0.62318 0.68217 0.54812 1.00000
Pb9 Pb 0.14540 0.93347 0.01737 1.00000
Pb10 Pb 0.93347 0.14540 0.48263 1.00000
Pb11 Pb 0.85460 0.06653 0.98263 1.00000
Pb12 Pb 0.06653 0.85460 0.51737 1.00000
Pb13 Pb 0.09619 0.57732 0.14802 1.00000
Pb14 Pb 0.57732 0.09619 0.35198 1.00000
Pb15 Pb 0.90381 0.42268 0.85198 1.00000
Pb16 Pb 0.42268 0.90381 0.64802 1.00000
Pb17 Pb 0.21871 0.29479 0.88799 1.00000
Pb18 Pb 0.29479 0.21871 0.61201 1.00000
Pb19 Pb 0.78129 0.70521 0.11201 1.00000
Pb20 Pb 0.70521 0.78129 0.38799 1.00000
Pb21 Pb 0.24957 0.01884 0.17835 1.00000
Pb22 Pb 0.01884 0.24957 0.32165 1.00000
Pb23 Pb 0.75043 0.98116 0.82165 1.00000
Pb24 Pb 0.98116 0.75043 0.67835 1.00000
Pb25 Pb 0.58377 0.88795 0.21898 1.00000
Pb26 Pb 0.88795 0.58377 0.28102 1.00000
Pb27 Pb 0.41623 0.11205 0.78102 1.00000
Pb28 Pb 0.11205 0.41623 0.71898 1.00000
I1 I 0.47342 0.81552 0.08191 1.00000
I2 I 0.81552 0.47342 0.41809 1.00000
I3 I 0.52658 0.18448 0.91809 1.00000
I4 I 0.18448 0.52658 0.58191 1.00000
I5 I 0.49009 0.49009 0.25000 1.00000
I6 I 0.50991 0.50991 0.75000 1.00000
I7 I 0.00000 0.50000 0.00000 1.00000
I8 I 0.50000 0.00000 0.50000 1.00000
I9 I 0.97478 0.12348 0.15501 1.00000
I10 I 0.12348 0.97478 0.34499 1.00000
I11 I 0.02522 0.87652 0.84499 1.00000
I12 I 0.87652 0.02522 0.65501 1.00000
O1 O 0.60849 0.48470 0.05150 1.00000
O2 O 0.48470 0.60849 0.44850 1.00000
O3 O 0.39151 0.51530 0.94850 1.00000
O4 O 0.51530 0.39151 0.55150 1.00000
O5 O 0.13718 0.16620 0.98083 1.00000
O6 O 0.16620 0.13718 0.51917 1.00000
O7 O 0.86282 0.83380 0.01917 1.00000
O8 O 0.83380 0.86282 0.48083 1.00000
O9 O 0.80469 0.42680 0.17553 1.00000
O10 O 0.42680 0.80469 0.32447 1.00000
O11 O 0.19531 0.57320 0.82447 1.00000
O12 O 0.57320 0.19531 0.67553 1.00000
O13 O 0.06482 0.78750 0.12379 1.00000
O14 O 0.78750 0.06482 0.37621 1.00000
O15 O 0.93518 0.21250 0.87621 1.00000
O16 O 0.21250 0.93518 0.62379 1.00000
O17 O 0.33886 0.14025 0.08736 1.00000
O18 O 0.14025 0.33886 0.41264 1.00000
O19 O 0.66114 0.85975 0.91264 1.00000
O20 O 0.85975 0.66114 0.58736 1.00000
O21 O 0.59019 0.13691 0.19275 1.00000
O22 O 0.13691 0.59019 0.30725 1.00000
O23 O 0.40981 0.86309 0.80725 1.00000
O24 O 0.86309 0.40981 0.69275 1.00000
O25 O 0.76445 0.29913 0.27625 1.00000
O26 O 0.29913 0.76445 0.22375 1.00000
O27 O 0.23555 0.70087 0.72375 1.00000
O28 O 0.70087 0.23555 0.77625 1.00000
