Pr5B2(O2F3)3
Alexandria ALEXAlex-ID: agm008658745 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B5C6D9_0_spg15
Pr3B2(O2F)3 PrF3
2024-07-20 07:38:52.685840
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm008658745).
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 agm008658745
data_agm008658745
_cell_length_a 11.14618
_cell_length_b 11.14618
_cell_length_c 8.59610
_cell_angle_alpha 80.98634
_cell_angle_beta 80.98634
_cell_angle_gamma 33.91271
_cell_volume 587.79736
_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 0.81162 0.57735 0.18501 1.00000
Pr2 Pr 0.42265 0.18838 0.31499 1.00000
Pr3 Pr 0.18838 0.42265 0.81499 1.00000
Pr4 Pr 0.57735 0.81162 0.68501 1.00000
Pr5 Pr 0.99815 0.22294 0.60328 1.00000
Pr6 Pr 0.77706 0.00185 0.89672 1.00000
Pr7 Pr 0.00185 0.77706 0.39672 1.00000
Pr8 Pr 0.22294 0.99815 0.10328 1.00000
Pr9 Pr 0.60180 0.39820 0.25000 1.00000
Pr10 Pr 0.39820 0.60180 0.75000 1.00000
B1 B 0.51519 0.70827 0.44268 1.00000
B2 B 0.29173 0.48481 0.05732 1.00000
B3 B 0.48481 0.29173 0.55732 1.00000
B4 B 0.70827 0.51519 0.94268 1.00000
O1 O 0.36020 0.82679 0.56467 1.00000
O2 O 0.17321 0.63980 0.93533 1.00000
O3 O 0.63980 0.17321 0.43533 1.00000
O4 O 0.82679 0.36020 0.06467 1.00000
O5 O 0.71000 0.60298 0.46579 1.00000
O6 O 0.39702 0.29000 0.03421 1.00000
O7 O 0.29000 0.39702 0.53421 1.00000
O8 O 0.60298 0.71000 0.96579 1.00000
O9 O 0.69653 0.48990 0.79508 1.00000
O10 O 0.51010 0.30347 0.70492 1.00000
O11 O 0.30347 0.51010 0.20492 1.00000
O12 O 0.48990 0.69653 0.29508 1.00000
F1 F 0.13475 0.28866 0.02289 1.00000
F2 F 0.71134 0.86525 0.47711 1.00000
F3 F 0.86525 0.71134 0.97711 1.00000
F4 F 0.28866 0.13475 0.52289 1.00000
F5 F 0.21857 0.04680 0.82127 1.00000
F6 F 0.95320 0.78143 0.67873 1.00000
F7 F 0.78143 0.95320 0.17873 1.00000
F8 F 0.04680 0.21857 0.32127 1.00000
F9 F 0.97754 0.02246 0.25000 1.00000
F10 F 0.02246 0.97754 0.75000 1.00000
F11 F 0.48158 0.95512 0.20728 1.00000
F12 F 0.04488 0.51842 0.29272 1.00000
F13 F 0.51842 0.04488 0.79272 1.00000
F14 F 0.95512 0.48158 0.70728 1.00000
F15 F 0.70534 0.35632 0.52539 1.00000
F16 F 0.64368 0.29466 0.97461 1.00000
F17 F 0.29466 0.64368 0.47461 1.00000
F18 F 0.35632 0.70534 0.02539 1.00000
