TaP(O2F)2
Alexandria ALEXAlex-ID: agm004852299 · Space group: Pmn2_1 (#31)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D4_713_spg31
POF3 TaPO5 TaF5
2022-07-18 18:42:25.713343
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004852299).
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 agm004852299
data_agm004852299
_cell_length_a 5.71349
_cell_length_b 7.89867
_cell_length_c 5.39328
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 243.39370
_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
Ta1 Ta 0.20741 0.24472 0.50000 1.00000
Ta2 Ta 0.70741 0.75528 0.00000 1.00000
P1 P 0.52775 0.87361 0.50000 1.00000
P2 P 0.02775 0.12639 0.00000 1.00000
O1 O 0.27862 0.07860 0.00000 1.00000
O2 O 0.77862 0.92140 0.50000 1.00000
O3 O 0.35897 0.03648 0.50000 1.00000
O4 O 0.85897 0.96352 0.00000 1.00000
O5 O 0.45549 0.77478 0.74138 1.00000
O6 O 0.95549 0.22522 0.24138 1.00000
O7 O 0.95549 0.22522 0.75862 1.00000
O8 O 0.45549 0.77478 0.25862 1.00000
F1 F 0.35811 0.38842 0.27095 1.00000
F2 F 0.35811 0.38842 0.72905 1.00000
F3 F 0.85811 0.61158 0.77095 1.00000
F4 F 0.85811 0.61158 0.22905 1.00000
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