PHF4
Alexandria ALEXAlex-ID: agm005263447 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_3978_spg14
HF PF3
2023-05-09 14:11:49.345284
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005263447).
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 agm005263447
data_agm005263447
_cell_length_a 8.16623
_cell_length_b 4.65979
_cell_length_c 9.97583
_cell_angle_alpha 62.44121
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 336.53792
_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
P1 P 0.71159 0.31375 0.67338 1.00000
P2 P 0.21159 0.68625 0.82662 1.00000
P3 P 0.28841 0.68625 0.32662 1.00000
P4 P 0.78841 0.31375 0.17338 1.00000
H1 H 0.60842 0.15648 0.61670 1.00000
H2 H 0.10842 0.84352 0.88330 1.00000
H3 H 0.39158 0.84352 0.38330 1.00000
H4 H 0.89158 0.15648 0.11670 1.00000
F1 F 0.66243 0.00660 0.23313 1.00000
F2 F 0.16243 0.99340 0.26687 1.00000
F3 F 0.33757 0.99340 0.76687 1.00000
F4 F 0.83757 0.00660 0.73313 1.00000
F5 F 0.91705 0.61754 0.11362 1.00000
F6 F 0.41705 0.38246 0.38638 1.00000
F7 F 0.08295 0.38246 0.88638 1.00000
F8 F 0.58295 0.61754 0.61362 1.00000
F9 F 0.80330 0.27172 0.33815 1.00000
F10 F 0.30330 0.72828 0.16185 1.00000
F11 F 0.19670 0.72828 0.66185 1.00000
F12 F 0.69670 0.27172 0.83815 1.00000
F13 F 0.64871 0.54716 0.07644 1.00000
F14 F 0.14871 0.45284 0.42356 1.00000
F15 F 0.35129 0.45284 0.92356 1.00000
F16 F 0.85129 0.54716 0.57644 1.00000
