PrSmSO6
Alexandria ALEXAlex-ID: agm067947740 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD6_884_spg2
PrSmSO6
2024-12-23 04:38:58
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm067947740).
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 agm067947740
data_agm067947740
_cell_length_a 5.73214
_cell_length_b 5.78288
_cell_length_c 7.89277
_cell_angle_alpha 98.29483
_cell_angle_beta 103.03277
_cell_angle_gamma 90.92493
_cell_volume 251.90418
_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 0.95255 0.71730 0.33941 1.00000
Pr2 Pr 0.04745 0.28270 0.66059 1.00000
Sm1 Sm 0.54931 0.78268 0.65296 1.00000
Sm2 Sm 0.45069 0.21732 0.34704 1.00000
S1 S 0.19870 0.77993 0.93715 1.00000
S2 S 0.80130 0.22007 0.06285 1.00000
O1 O 0.25545 0.50317 0.49740 1.00000
O2 O 0.24781 0.99630 0.86659 1.00000
O3 O 0.75054 0.17354 0.86696 1.00000
O4 O 0.75219 0.00370 0.13341 1.00000
O5 O 0.74455 0.49683 0.50260 1.00000
O6 O 0.35622 0.59945 0.87408 1.00000
O7 O 0.05441 0.31330 0.13551 1.00000
O8 O 0.24946 0.82646 0.13304 1.00000
O9 O 0.64378 0.40055 0.12592 1.00000
O10 O 0.94559 0.68670 0.86449 1.00000
O11 O 0.25422 0.00525 0.50160 1.00000
O12 O 0.74578 0.99475 0.49840 1.00000
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