PrHSO5
Alexandria ALEXAlex-ID: agm005276546 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD5_6_spg14
PrHSO5
2024-10-05 16:49:43
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005276546).
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 agm005276546
data_agm005276546
_cell_length_a 4.54532
_cell_length_b 12.62529
_cell_length_c 7.17552
_cell_angle_alpha 90.00000
_cell_angle_beta 111.04618
_cell_angle_gamma 90.00000
_cell_volume 384.30545
_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 0.33835 0.93595 0.69981 1.00000
Pr2 Pr 0.33835 0.56405 0.19981 1.00000
Pr3 Pr 0.66165 0.06405 0.30019 1.00000
Pr4 Pr 0.66165 0.43595 0.80019 1.00000
H1 H 0.28519 0.15376 0.52494 1.00000
H2 H 0.28519 0.34624 0.02494 1.00000
H3 H 0.71481 0.84624 0.47506 1.00000
H4 H 0.71481 0.65376 0.97506 1.00000
S1 S 0.09443 0.85408 0.11163 1.00000
S2 S 0.09443 0.64592 0.61163 1.00000
S3 S 0.90557 0.14592 0.88837 1.00000
S4 S 0.90557 0.35408 0.38837 1.00000
O1 O 0.80414 0.83489 0.93885 1.00000
O2 O 0.80414 0.66511 0.43885 1.00000
O3 O 0.19586 0.16511 0.06115 1.00000
O4 O 0.19586 0.33489 0.56115 1.00000
O5 O 0.30362 0.92988 0.05091 1.00000
O6 O 0.30362 0.57012 0.55091 1.00000
O7 O 0.69638 0.07012 0.94909 1.00000
O8 O 0.69638 0.42988 0.44909 1.00000
O9 O 0.26751 0.75403 0.17905 1.00000
O10 O 0.26751 0.74597 0.67905 1.00000
O11 O 0.73249 0.24597 0.82095 1.00000
O12 O 0.73249 0.25403 0.32095 1.00000
O13 O 0.02792 0.90392 0.28024 1.00000
O14 O 0.02792 0.59608 0.78024 1.00000
O15 O 0.97208 0.09608 0.71976 1.00000
O16 O 0.97208 0.40392 0.21976 1.00000
O17 O 0.26127 0.08437 0.45945 1.00000
O18 O 0.26127 0.41563 0.95945 1.00000
O19 O 0.73873 0.91563 0.54055 1.00000
O20 O 0.73873 0.58437 0.04055 1.00000
