SiPb4(ClO)4
Alexandria ALEXAlex-ID: agm005247459 · Space group: P2_1/c (#14)
Basic Information
Formula
SiPb4(ClO)4
Alex-ID
agm005247459
Elements
4
Sites
52
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,201.88
ų
Cell a
15.8643
Å
Cell b
8.5057
Å
Cell c
8.9135
Å
α angle
87.80
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
SiPb4(ClO)4
Si
4.00 · 7.7%
Pb
16.00 · 30.8%
Cl
16.00 · 30.8%
O
16.00 · 30.8%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.9788
eV/atom
Corrected total energy
-283.3171
eV
Raw total energy
-272.0805
eV
Electronic Structure
Indirect band gap
3.5520
eV
Direct band gap
3.5609
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB4C4D4_3_spg14
Decomposition
SiPb4(ClO)4
Computed at
2022-12-16 13:39:03.796970
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: agm005247459).
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 agm005247459
data_agm005247459
_cell_length_a 15.86434
_cell_length_b 8.50575
_cell_length_c 8.91352
_cell_angle_alpha 87.79677
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1201.88430
_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
Si1 Si 0.35184 0.65096 0.36667 1.00000
Si2 Si 0.14816 0.15096 0.36667 1.00000
Si3 Si 0.64816 0.34904 0.63333 1.00000
Si4 Si 0.85184 0.84904 0.63333 1.00000
Pb1 Pb 0.20073 0.49575 0.56725 1.00000
Pb2 Pb 0.00531 0.29091 0.15299 1.00000
Pb3 Pb 0.50531 0.20909 0.84701 1.00000
Pb4 Pb 0.75288 0.06632 0.89203 1.00000
Pb5 Pb 0.25288 0.43368 0.10797 1.00000
Pb6 Pb 0.02953 0.15371 0.65289 1.00000
Pb7 Pb 0.97047 0.84629 0.34711 1.00000
Pb8 Pb 0.29927 0.99575 0.56725 1.00000
Pb9 Pb 0.70073 0.00425 0.43275 1.00000
Pb10 Pb 0.49469 0.79091 0.15299 1.00000
Pb11 Pb 0.79927 0.50425 0.43275 1.00000
Pb12 Pb 0.99469 0.70909 0.84701 1.00000
Pb13 Pb 0.52953 0.34629 0.34711 1.00000
Pb14 Pb 0.47047 0.65371 0.65289 1.00000
Pb15 Pb 0.74712 0.56632 0.89203 1.00000
Pb16 Pb 0.24712 0.93368 0.10797 1.00000
Cl1 Cl 0.37383 0.17866 0.16104 1.00000
Cl2 Cl 0.60423 0.10902 0.12665 1.00000
Cl3 Cl 0.65473 0.61155 0.27156 1.00000
Cl4 Cl 0.39577 0.89098 0.87335 1.00000
Cl5 Cl 0.15473 0.88845 0.72844 1.00000
Cl6 Cl 0.34527 0.38845 0.72844 1.00000
Cl7 Cl 0.00000 0.00000 0.00000 1.00000
Cl8 Cl 0.10423 0.39098 0.87335 1.00000
Cl9 Cl 0.12617 0.67866 0.16104 1.00000
Cl10 Cl 0.00000 0.50000 0.50000 1.00000
Cl11 Cl 0.87383 0.32134 0.83896 1.00000
Cl12 Cl 0.62617 0.82134 0.83896 1.00000
Cl13 Cl 0.84527 0.11155 0.27156 1.00000
Cl14 Cl 0.89577 0.60902 0.12665 1.00000
Cl15 Cl 0.50000 0.00000 0.50000 1.00000
Cl16 Cl 0.50000 0.50000 0.00000 1.00000
O1 O 0.82848 0.76644 0.47430 1.00000
O2 O 0.95326 0.89701 0.62193 1.00000
O3 O 0.45326 0.60299 0.37807 1.00000
O4 O 0.54674 0.39701 0.62193 1.00000
O5 O 0.21156 0.99881 0.35227 1.00000
O6 O 0.67152 0.26644 0.47430 1.00000
O7 O 0.28844 0.49881 0.35227 1.00000
O8 O 0.34650 0.76648 0.21375 1.00000
O9 O 0.17152 0.23356 0.52570 1.00000
O10 O 0.71156 0.50119 0.64773 1.00000
O11 O 0.04674 0.10299 0.37807 1.00000
O12 O 0.78844 0.00119 0.64773 1.00000
O13 O 0.84650 0.73352 0.78625 1.00000
O14 O 0.15350 0.26648 0.21375 1.00000
O15 O 0.65350 0.23352 0.78625 1.00000
O16 O 0.32848 0.73356 0.52570 1.00000
