Pb5SO8
Alexandria ALEXAlex-ID: agm003277366 · Space group: P2_1/c (#14)
Basic Information
Formula
Pb5SO8
Alex-ID
agm003277366
Elements
3
Sites
56
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,070.32
ų
Cell a
7.4934
Å
Cell b
11.8752
Å
Cell c
12.0288
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.69
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Pb5SO8
Pb
20.00 · 35.7%
S
4.00 · 7.1%
O
32.00 · 57.1%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.7330
eV/atom
Corrected total energy
-346.3891
eV
Raw total energy
-321.2620
eV
Electronic Structure
Indirect band gap
2.3979
eV
Direct band gap
2.4252
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB5C8_31_spg14
Decomposition
Pb5SO8
Computed at
2022-05-20 17:27:53.802472
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: agm003277366).
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 agm003277366
data_agm003277366
_cell_length_a 7.49342
_cell_length_b 11.87520
_cell_length_c 12.02880
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.68828
_cell_volume 1070.31536
_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 0.88491 0.60606 0.24226 1.00000
Pb2 Pb 0.11509 0.89394 0.74226 1.00000
Pb3 Pb 0.11509 0.39394 0.75774 1.00000
Pb4 Pb 0.88491 0.10606 0.25774 1.00000
Pb5 Pb 0.87786 0.60922 0.91205 1.00000
Pb6 Pb 0.12214 0.89078 0.41205 1.00000
Pb7 Pb 0.12214 0.39078 0.08795 1.00000
Pb8 Pb 0.87786 0.10922 0.58795 1.00000
Pb9 Pb 0.35948 0.60573 0.26036 1.00000
Pb10 Pb 0.64052 0.89427 0.76036 1.00000
Pb11 Pb 0.64052 0.39427 0.73964 1.00000
Pb12 Pb 0.35948 0.10573 0.23964 1.00000
Pb13 Pb 0.62436 0.38328 0.05729 1.00000
Pb14 Pb 0.37564 0.11672 0.55729 1.00000
Pb15 Pb 0.37564 0.61672 0.94271 1.00000
Pb16 Pb 0.62436 0.88328 0.44271 1.00000
Pb17 Pb 0.13455 0.36510 0.42051 1.00000
Pb18 Pb 0.86545 0.13490 0.92051 1.00000
Pb19 Pb 0.86545 0.63490 0.57949 1.00000
Pb20 Pb 0.13455 0.86510 0.07949 1.00000
S1 S 0.64426 0.84770 0.11324 1.00000
S2 S 0.35574 0.65230 0.61324 1.00000
S3 S 0.35574 0.15230 0.88676 1.00000
S4 S 0.64426 0.34770 0.38676 1.00000
O1 O 0.13451 0.49396 0.91769 1.00000
O2 O 0.86549 0.00604 0.41769 1.00000
O3 O 0.86549 0.50604 0.08231 1.00000
O4 O 0.13451 0.99396 0.58231 1.00000
O5 O 0.39045 0.49836 0.10153 1.00000
O6 O 0.60955 0.00164 0.60153 1.00000
O7 O 0.60955 0.50164 0.89847 1.00000
O8 O 0.39045 0.99836 0.39847 1.00000
O9 O 0.12060 0.48158 0.27446 1.00000
O10 O 0.87940 0.01842 0.77446 1.00000
O11 O 0.87940 0.51842 0.72554 1.00000
O12 O 0.12060 0.98158 0.22554 1.00000
O13 O 0.13109 0.70459 0.17759 1.00000
O14 O 0.86891 0.79541 0.67759 1.00000
O15 O 0.86891 0.29541 0.82241 1.00000
O16 O 0.13109 0.20459 0.32241 1.00000
O17 O 0.62195 0.72204 0.10387 1.00000
O18 O 0.37805 0.77796 0.60387 1.00000
O19 O 0.37805 0.27796 0.89613 1.00000
O20 O 0.62195 0.22204 0.39613 1.00000
O21 O 0.72135 0.87638 0.22469 1.00000
O22 O 0.27865 0.62362 0.72469 1.00000
O23 O 0.27865 0.12362 0.77531 1.00000
O24 O 0.72135 0.37638 0.27531 1.00000
O25 O 0.46644 0.90222 0.10132 1.00000
O26 O 0.53356 0.59778 0.60132 1.00000
O27 O 0.53356 0.09778 0.89868 1.00000
O28 O 0.46644 0.40222 0.39868 1.00000
O29 O 0.76993 0.88852 0.02507 1.00000
O30 O 0.23007 0.61148 0.52507 1.00000
O31 O 0.23007 0.11148 0.97493 1.00000
O32 O 0.76993 0.38852 0.47493 1.00000
