PrHF4
Alexandria ALEXAlex-ID: agm007355930 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_49_spg63
HF PrF3
2024-10-28 12:54:25
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007355930).
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
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# CIF generated by HEAS from Alexandria entry agm007355930
data_agm007355930
_cell_length_a 4.27744
_cell_length_b 4.65710
_cell_length_c 7.62544
_cell_angle_alpha 84.81676
_cell_angle_beta 85.99165
_cell_angle_gamma 87.19620
_cell_volume 150.77240
_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 0.28005 0.56271 0.26668 1.00000
Pr2 Pr 0.71995 0.43729 0.73332 1.00000
H1 H 0.74966 0.06134 0.11043 1.00000
H2 H 0.25034 0.93866 0.88957 1.00000
F1 F 0.25426 0.06009 0.30384 1.00000
F2 F 0.74574 0.93991 0.69616 1.00000
F3 F 0.78060 0.82752 0.14411 1.00000
F4 F 0.21940 0.17248 0.85589 1.00000
F5 F 0.29214 0.68891 0.93579 1.00000
F6 F 0.76173 0.45723 0.41282 1.00000
F7 F 0.23827 0.54277 0.58718 1.00000
F8 F 0.70786 0.31109 0.06421 1.00000
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