PrOF3
Alexandria ALEXAlex-ID: agm005809299 · Space group: Cmce (#64)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_8603_spg14
O3F PrO9 PrF3
2023-07-08 09:12:21.885609
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005809299).
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 agm005809299
data_agm005809299
_cell_length_a 7.49058
_cell_length_b 8.16857
_cell_length_c 8.15263
_cell_angle_alpha 110.96114
_cell_angle_beta 90.00010
_cell_angle_gamma 89.99992
_cell_volume 465.82704
_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 0.74998 0.47865 0.52270 1.00000
Pr2 Pr 0.25002 0.52135 0.47730 1.00000
Pr3 Pr 0.24998 0.02135 0.97730 1.00000
Pr4 Pr 0.75002 0.97865 0.02270 1.00000
O1 O 0.91796 0.50195 0.99747 1.00000
O2 O 0.08204 0.49805 0.00253 1.00000
O3 O 0.41796 0.99805 0.50253 1.00000
O4 O 0.58204 0.00195 0.49747 1.00000
F1 F 0.74916 0.21715 0.28431 1.00000
F2 F 0.25084 0.78285 0.71569 1.00000
F3 F 0.24916 0.28285 0.21569 1.00000
F4 F 0.75084 0.71715 0.78431 1.00000
F5 F 0.52968 0.59469 0.39527 1.00000
F6 F 0.47032 0.40531 0.60473 1.00000
F7 F 0.02968 0.90531 0.10473 1.00000
F8 F 0.97032 0.09469 0.89527 1.00000
F9 F 0.97038 0.60391 0.40459 1.00000
F10 F 0.02962 0.39609 0.59541 1.00000
F11 F 0.47038 0.89609 0.09541 1.00000
F12 F 0.52962 0.10391 0.90459 1.00000
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