Al4Sn(PbS3)4
Alexandria ALEXAlex-ID: agm021104902 · Space group: P-42_1c (#114)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C4D12_7_spg114
SnS2 Al2PbS4 PbS
2024-09-13 11:17:39.835301
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm021104902).
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
@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…
# CIF generated by HEAS from Alexandria entry agm021104902
data_agm021104902
_cell_length_a 13.07485
_cell_length_b 13.07485
_cell_length_c 6.27538
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1072.78626
_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
Al1 Al 0.25767 0.64790 0.94469 1.00000
Al2 Al 0.75767 0.85210 0.55531 1.00000
Al3 Al 0.74233 0.35210 0.94469 1.00000
Al4 Al 0.24233 0.14790 0.55531 1.00000
Al5 Al 0.35210 0.25767 0.05531 1.00000
Al6 Al 0.14790 0.75767 0.44469 1.00000
Al7 Al 0.64790 0.74233 0.05531 1.00000
Al8 Al 0.85210 0.24233 0.44469 1.00000
Sn1 Sn 0.50000 0.50000 0.00000 1.00000
Sn2 Sn 0.00000 0.00000 0.50000 1.00000
Pb1 Pb 0.49401 0.81800 0.61468 1.00000
Pb2 Pb 0.99401 0.68200 0.88532 1.00000
Pb3 Pb 0.50599 0.18200 0.61468 1.00000
Pb4 Pb 0.00599 0.31800 0.88532 1.00000
Pb5 Pb 0.18200 0.49401 0.38532 1.00000
Pb6 Pb 0.31800 0.99401 0.11468 1.00000
Pb7 Pb 0.81800 0.50599 0.38532 1.00000
Pb8 Pb 0.68200 0.00599 0.11468 1.00000
S1 S 0.14101 0.52015 0.94850 1.00000
S2 S 0.64101 0.97985 0.55150 1.00000
S3 S 0.85899 0.47985 0.94850 1.00000
S4 S 0.35899 0.02015 0.55150 1.00000
S5 S 0.47985 0.14101 0.05150 1.00000
S6 S 0.02015 0.64101 0.44850 1.00000
S7 S 0.52015 0.85899 0.05150 1.00000
S8 S 0.97985 0.35899 0.44850 1.00000
S9 S 0.39984 0.60525 0.75943 1.00000
S10 S 0.89984 0.89475 0.74057 1.00000
S11 S 0.60016 0.39475 0.75943 1.00000
S12 S 0.10016 0.10525 0.74057 1.00000
S13 S 0.39475 0.39984 0.24057 1.00000
S14 S 0.10525 0.89984 0.25943 1.00000
S15 S 0.60525 0.60016 0.24057 1.00000
S16 S 0.89475 0.10016 0.25943 1.00000
S17 S 0.18595 0.78897 0.79280 1.00000
S18 S 0.68595 0.71103 0.70720 1.00000
S19 S 0.81405 0.21103 0.79280 1.00000
S20 S 0.31405 0.28897 0.70720 1.00000
S21 S 0.21103 0.18595 0.20720 1.00000
S22 S 0.28897 0.68595 0.29280 1.00000
S23 S 0.78897 0.81405 0.20720 1.00000
S24 S 0.71103 0.31405 0.29280 1.00000
