Sb8(Pb3S7)3
Alexandria ALEXAlex-ID: agm005247124 · Space group: C2/c (#15)
Basic Information
Formula
Sb8(Pb3S7)3
Alex-ID
agm005247124
Elements
3
Sites
76
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
2,080.27
ų
Cell a
9.1430
Å
Cell b
9.1430
Å
Cell c
25.9019
Å
α angle
79.66
°
β angle
79.66
°
γ angle
81.44
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sb8(Pb3S7)3
Sb
16.00 · 21.1%
Pb
18.00 · 23.7%
S
42.00 · 55.3%
Energy & Stability
Energy above hull
0.0039
eV/atom
Formation energy
-0.7557
eV/atom
Corrected total energy
-363.4948
eV
Raw total energy
-335.6295
eV
Electronic Structure
Indirect band gap
1.6175
eV
Direct band gap
1.6209
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A8B9C21_1_spg15
Decomposition
Sb8(PbS5)3 PbS
Computed at
2023-01-21 16:30:15.623418
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: agm005247124).
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 agm005247124
data_agm005247124
_cell_length_a 9.14305
_cell_length_b 9.14303
_cell_length_c 25.90186
_cell_angle_alpha 79.66061
_cell_angle_beta 79.66085
_cell_angle_gamma 81.44417
_cell_volume 2080.26886
_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
Sb1 Sb 0.53171 0.42644 0.07887 1.00000
Sb2 Sb 0.11259 0.45168 0.87544 1.00000
Sb3 Sb 0.84102 0.17684 0.52192 1.00000
Sb4 Sb 0.71584 0.18551 0.68499 1.00000
Sb5 Sb 0.57356 0.46829 0.42112 1.00000
Sb6 Sb 0.88741 0.54832 0.12456 1.00000
Sb7 Sb 0.18551 0.71584 0.18498 1.00000
Sb8 Sb 0.15898 0.82316 0.47808 1.00000
Sb9 Sb 0.81449 0.28416 0.81502 1.00000
Sb10 Sb 0.54832 0.88740 0.62457 1.00000
Sb11 Sb 0.82317 0.15898 0.97807 1.00000
Sb12 Sb 0.17683 0.84102 0.02193 1.00000
Sb13 Sb 0.28416 0.81449 0.31501 1.00000
Sb14 Sb 0.46829 0.57356 0.92113 1.00000
Sb15 Sb 0.42644 0.53171 0.57888 1.00000
Sb16 Sb 0.45168 0.11260 0.37543 1.00000
Pb1 Pb 0.78576 0.75614 0.81069 1.00000
Pb2 Pb 0.90387 0.13052 0.36477 1.00000
Pb3 Pb 0.50800 0.96546 0.08594 1.00000
Pb4 Pb 0.13052 0.90386 0.86477 1.00000
Pb5 Pb 0.53668 0.46333 0.24999 1.00000
Pb6 Pb 0.46332 0.53667 0.75001 1.00000
Pb7 Pb 0.80923 0.69718 0.97810 1.00000
Pb8 Pb 0.30282 0.19077 0.52191 1.00000
Pb9 Pb 0.75615 0.78576 0.31068 1.00000
Pb10 Pb 0.96547 0.50800 0.58594 1.00000
Pb11 Pb 0.86948 0.09614 0.13523 1.00000
Pb12 Pb 0.49200 0.03454 0.91406 1.00000
Pb13 Pb 0.19077 0.30282 0.02190 1.00000
Pb14 Pb 0.03453 0.49200 0.41406 1.00000
Pb15 Pb 0.69718 0.80923 0.47809 1.00000
Pb16 Pb 0.09613 0.86948 0.63523 1.00000
Pb17 Pb 0.21424 0.24386 0.18931 1.00000
Pb18 Pb 0.24385 0.21424 0.68932 1.00000
S1 S 0.32574 0.86766 0.54397 1.00000
S2 S 0.22354 0.49009 0.25091 1.00000
S3 S 0.51557 0.75567 0.39987 1.00000
S4 S 0.06524 0.19090 0.60052 1.00000
S5 S 0.20086 0.53546 0.49893 1.00000
S6 S 0.39808 0.39263 0.86512 1.00000
S7 S 0.89292 0.33175 0.19400 1.00000
S8 S 0.53546 0.20086 0.99893 1.00000
S9 S 0.16163 0.06950 0.95434 1.00000
S10 S 0.73165 0.90824 0.68474 1.00000
S11 S 0.60192 0.60737 0.13488 1.00000
S12 S 0.09963 0.90038 0.24999 1.00000
S13 S 0.19091 0.06525 0.10051 1.00000
S14 S 0.79232 0.45720 0.35127 1.00000
S15 S 0.93049 0.83837 0.54566 1.00000
S16 S 0.77646 0.50991 0.74909 1.00000
S17 S 0.79914 0.46454 0.50107 1.00000
S18 S 0.49009 0.22353 0.75093 1.00000
S19 S 0.20768 0.54280 0.64873 1.00000
S20 S 0.45720 0.79231 0.85128 1.00000
S21 S 0.24433 0.48444 0.10011 1.00000
S22 S 0.93476 0.80910 0.39948 1.00000
S23 S 0.54280 0.20769 0.14872 1.00000
S24 S 0.75567 0.51556 0.89989 1.00000
S25 S 0.46454 0.79914 0.00107 1.00000
S26 S 0.48443 0.24433 0.60013 1.00000
S27 S 0.66826 0.10708 0.30599 1.00000
S28 S 0.39264 0.39809 0.36511 1.00000
S29 S 0.60736 0.60191 0.63489 1.00000
S30 S 0.26835 0.09176 0.31526 1.00000
S31 S 0.13234 0.67425 0.95604 1.00000
S32 S 0.50991 0.77647 0.24907 1.00000
S33 S 0.80909 0.93475 0.89949 1.00000
S34 S 0.06951 0.16163 0.45434 1.00000
S35 S 0.33174 0.89292 0.69401 1.00000
S36 S 0.67426 0.13234 0.45603 1.00000
S37 S 0.83837 0.93050 0.04566 1.00000
S38 S 0.90037 0.09962 0.75001 1.00000
S39 S 0.09175 0.26835 0.81527 1.00000
S40 S 0.10708 0.66825 0.80600 1.00000
S41 S 0.90825 0.73165 0.18473 1.00000
S42 S 0.86766 0.32575 0.04396 1.00000
