P2O3F4
Alexandria ALEXAlex-ID: agm003243992 · Space group: Pcca (#54)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C4_70_spg54
P2O3F4
2021-12-17 16:42:36.720461
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003243992).
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 agm003243992
data_agm003243992
_cell_length_a 6.70651
_cell_length_b 6.71118
_cell_length_c 12.64796
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 569.26674
_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
F1 F 0.17377 0.05709 0.40673 1.00000
F2 F 0.82623 0.05709 0.09327 1.00000
F3 F 0.17377 0.44291 0.59327 1.00000
F4 F 0.82623 0.44291 0.90673 1.00000
F5 F 0.82623 0.94291 0.59327 1.00000
F6 F 0.17377 0.94291 0.90673 1.00000
F7 F 0.82623 0.55709 0.40673 1.00000
F8 F 0.17377 0.55709 0.09327 1.00000
F9 F 0.20962 0.75674 0.30896 1.00000
F10 F 0.79038 0.75674 0.19104 1.00000
F11 F 0.20962 0.74326 0.69104 1.00000
F12 F 0.79038 0.74326 0.80896 1.00000
F13 F 0.79038 0.24326 0.69104 1.00000
F14 F 0.20962 0.24326 0.80896 1.00000
F15 F 0.79038 0.25674 0.30896 1.00000
F16 F 0.20962 0.25674 0.19104 1.00000
O1 O 0.52356 0.90734 0.39046 1.00000
O2 O 0.47644 0.90734 0.10954 1.00000
O3 O 0.52356 0.59266 0.60954 1.00000
O4 O 0.47644 0.59266 0.89046 1.00000
O5 O 0.47644 0.09266 0.60954 1.00000
O6 O 0.52356 0.09266 0.89046 1.00000
O7 O 0.47644 0.40734 0.39046 1.00000
O8 O 0.52356 0.40734 0.10954 1.00000
O9 O 0.22804 0.75000 0.50000 1.00000
O10 O 0.77196 0.75000 0.00000 1.00000
O11 O 0.77196 0.25000 0.50000 1.00000
O12 O 0.22804 0.25000 0.00000 1.00000
P1 P 0.31052 0.87120 0.40092 1.00000
P2 P 0.68948 0.87120 0.09908 1.00000
P3 P 0.31052 0.62880 0.59908 1.00000
P4 P 0.68948 0.62880 0.90092 1.00000
P5 P 0.68948 0.12880 0.59908 1.00000
P6 P 0.31052 0.12880 0.90092 1.00000
P7 P 0.68948 0.37120 0.40092 1.00000
P8 P 0.31052 0.37120 0.09908 1.00000
