PrFe3(BO3)4
Alexandria ALEXAlex-ID: agm044794016 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C4D12_42_spg15
PrFe3(BO3)4
2024-12-20 21:21:57
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm044794016).
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 agm044794016
data_agm044794016
_cell_length_a 6.17013
_cell_length_b 6.17013
_cell_length_c 11.74931
_cell_angle_alpha 81.18904
_cell_angle_beta 98.81096
_cell_angle_gamma 76.06870
_cell_volume 420.51531
_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 0.03335 0.03335 0.75000 1.00000
Pr2 Pr 0.96665 0.96665 0.25000 1.00000
Fe1 Fe 0.30036 0.19963 0.02586 1.00000
Fe2 Fe 0.69964 0.80037 0.97414 1.00000
Fe3 Fe 0.19963 0.30036 0.47414 1.00000
Fe4 Fe 0.80037 0.69964 0.52586 1.00000
Fe5 Fe 0.58086 0.58086 0.75000 1.00000
Fe6 Fe 0.41914 0.41914 0.25000 1.00000
B1 B 0.50562 0.11107 0.72427 1.00000
B2 B 0.49438 0.88893 0.27573 1.00000
B3 B 0.11107 0.50562 0.77573 1.00000
B4 B 0.88893 0.49438 0.22427 1.00000
B5 B 0.27556 0.77761 0.50295 1.00000
B6 B 0.72444 0.22239 0.49705 1.00000
B7 B 0.77761 0.27556 0.99705 1.00000
B8 B 0.22239 0.72444 0.00295 1.00000
O1 O 0.80947 0.00454 0.56449 1.00000
O2 O 0.19053 0.99546 0.43551 1.00000
O3 O 0.00454 0.80947 0.93551 1.00000
O4 O 0.99546 0.19053 0.06449 1.00000
O5 O 0.57297 0.89433 0.79478 1.00000
O6 O 0.42703 0.10567 0.20522 1.00000
O7 O 0.89433 0.57297 0.70522 1.00000
O8 O 0.10567 0.42703 0.29478 1.00000
O9 O 0.30331 0.16949 0.64426 1.00000
O10 O 0.69669 0.83051 0.35574 1.00000
O11 O 0.16949 0.30331 0.85574 1.00000
O12 O 0.83051 0.69669 0.14426 1.00000
O13 O 0.36566 0.86704 0.99616 1.00000
O14 O 0.63434 0.13296 0.00384 1.00000
O15 O 0.86704 0.36566 0.50384 1.00000
O16 O 0.13296 0.63434 0.49616 1.00000
O17 O 0.64365 0.25373 0.74023 1.00000
O18 O 0.35635 0.74627 0.25977 1.00000
O19 O 0.25373 0.64365 0.75977 1.00000
O20 O 0.74627 0.35635 0.24023 1.00000
O21 O 0.49373 0.70273 0.57070 1.00000
O22 O 0.50627 0.29727 0.42930 1.00000
O23 O 0.70273 0.49373 0.92930 1.00000
O24 O 0.29727 0.50627 0.07070 1.00000
