PrS14I
Alexandria ALEXAlex-ID: agm005756931 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC14_109_spg15
PrS2 PrS18 S8I
2023-07-19 09:32:05.676153
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005756931).
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 agm005756931
data_agm005756931
_cell_length_a 8.36887
_cell_length_b 12.10923
_cell_length_c 12.10929
_cell_angle_alpha 87.12481
_cell_angle_beta 72.91700
_cell_angle_gamma 72.91709
_cell_volume 1120.38932
_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 0.00000 0.50000 1.00000
Pr2 Pr 0.00000 0.00000 0.50000 1.00000
S1 S 0.63418 0.46917 0.13053 1.00000
S2 S 0.36582 0.53083 0.86947 1.00000
S3 S 0.13419 0.63053 0.96916 1.00000
S4 S 0.86581 0.36947 0.03083 1.00000
S5 S 0.14201 0.18066 0.54978 1.00000
S6 S 0.85799 0.81934 0.45022 1.00000
S7 S 0.64201 0.04978 0.68066 1.00000
S8 S 0.35799 0.95022 0.31934 1.00000
S9 S 0.23969 0.04718 0.73272 1.00000
S10 S 0.76031 0.95282 0.26728 1.00000
S11 S 0.73970 0.23272 0.54718 1.00000
S12 S 0.26030 0.76728 0.45282 1.00000
S13 S 0.65641 0.64330 0.11640 1.00000
S14 S 0.72274 0.27760 0.82830 1.00000
S15 S 0.15641 0.61641 0.14329 1.00000
S16 S 0.22274 0.32830 0.77760 1.00000
S17 S 0.34359 0.35670 0.88360 1.00000
S18 S 0.27726 0.72240 0.17170 1.00000
S19 S 0.84359 0.38359 0.85671 1.00000
S20 S 0.77726 0.67170 0.22240 1.00000
S21 S 0.51059 0.92737 0.74602 1.00000
S22 S 0.85736 0.08558 0.29035 1.00000
S23 S 0.01059 0.24602 0.42737 1.00000
S24 S 0.35736 0.79034 0.58558 1.00000
S25 S 0.48941 0.07263 0.25398 1.00000
S26 S 0.14264 0.91442 0.70965 1.00000
S27 S 0.98941 0.75398 0.57263 1.00000
S28 S 0.64264 0.20966 0.41442 1.00000
I1 I 0.25000 0.28404 0.21596 1.00000
I2 I 0.75000 0.71596 0.78404 1.00000
