PrS6
Alexandria ALEXAlex-ID: agm082125347 · Space group: I-42d (#122)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB6_512_spg122
PrS2 PrS18
2025-02-26 04:40:32
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm082125347).
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 agm082125347
data_agm082125347
_cell_length_a 7.76623
_cell_length_b 7.76623
_cell_length_c 7.76623
_cell_angle_alpha 102.69767
_cell_angle_beta 102.69767
_cell_angle_gamma 124.08256
_cell_volume 342.67617
_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 0.50000 0.50000 0.00000 1.00000
Pr2 Pr 0.75000 0.25000 0.50000 1.00000
S1 S 0.87546 0.65005 0.87584 1.00000
S2 S 0.00038 0.12454 0.77459 1.00000
S3 S 0.77421 0.99962 0.12416 1.00000
S4 S 0.34995 0.22579 0.22541 1.00000
S5 S 0.47579 0.09995 0.72541 1.00000
S6 S 0.90005 0.62546 0.37584 1.00000
S7 S 0.37454 0.75038 0.27459 1.00000
S8 S 0.24962 0.52421 0.62416 1.00000
S9 S 0.80530 0.37500 0.93030 1.00000
S10 S 0.12500 0.19470 0.56970 1.00000
S11 S 0.44470 0.87500 0.06970 1.00000
S12 S 0.62500 0.55530 0.43030 1.00000
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