Pr4(ScS2)11
Alexandria ALEXAlex-ID: agm008530779 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A4B11C22_0_spg12
PrScS3 Sc2S3 Sc3S4
2025-04-01 21:48:01
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm008530779).
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 agm008530779
data_agm008530779
_cell_length_a 18.98864
_cell_length_b 18.98864
_cell_length_c 10.95407
_cell_angle_alpha 89.09092
_cell_angle_beta 90.90908
_cell_angle_gamma 168.50949
_cell_volume 786.70060
_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
Pr1 Pr 0.10464 0.89536 0.51793 1.00000
Pr2 Pr 0.89536 0.10464 0.48207 1.00000
Pr3 Pr 0.36654 0.63346 0.85341 1.00000
Pr4 Pr 0.63346 0.36654 0.14659 1.00000
Sc1 Sc 0.79680 0.20320 0.55795 1.00000
Sc2 Sc 0.20320 0.79680 0.44205 1.00000
Sc3 Sc 0.46232 0.53768 0.76743 1.00000
Sc4 Sc 0.53768 0.46232 0.23257 1.00000
Sc5 Sc 0.65777 0.34223 0.79948 1.00000
Sc6 Sc 0.34223 0.65777 0.20052 1.00000
Sc7 Sc 0.26236 0.73764 0.85243 1.00000
Sc8 Sc 0.73764 0.26236 0.14757 1.00000
Sc9 Sc 0.06949 0.93051 0.86510 1.00000
Sc10 Sc 0.93051 0.06949 0.13490 1.00000
Sc11 Sc 0.00000 0.00000 0.50000 1.00000
S1 S 0.08576 0.91424 0.25484 1.00000
S2 S 0.91424 0.08576 0.74516 1.00000
S3 S 0.19172 0.80828 0.19160 1.00000
S4 S 0.80828 0.19172 0.80840 1.00000
S5 S 0.28077 0.71923 0.08846 1.00000
S6 S 0.71923 0.28077 0.91154 1.00000
S7 S 0.44622 0.55378 0.99191 1.00000
S8 S 0.55378 0.44622 0.00809 1.00000
S9 S 0.13440 0.86560 0.94612 1.00000
S10 S 0.86560 0.13440 0.05388 1.00000
S11 S 0.59310 0.40690 0.72077 1.00000
S12 S 0.40690 0.59310 0.27923 1.00000
S13 S 0.45492 0.54508 0.52965 1.00000
S14 S 0.54508 0.45492 0.47035 1.00000
S15 S 0.34786 0.65214 0.59108 1.00000
S16 S 0.65214 0.34786 0.40892 1.00000
S17 S 0.17087 0.82913 0.65545 1.00000
S18 S 0.82913 0.17087 0.34455 1.00000
S19 S 0.00822 0.99178 0.73955 1.00000
S20 S 0.99178 0.00822 0.26045 1.00000
S21 S 0.25501 0.74499 0.62009 1.00000
S22 S 0.74499 0.25501 0.37991 1.00000
