PaNbO4F
Alexandria ALEXAlex-ID: agm005047166 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD4_769_spg12
NbO2 Nb4O7F5 Pa3O7F NbO
2022-07-16 01:17:00.366027
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005047166).
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 agm005047166
data_agm005047166
_cell_length_a 6.18451
_cell_length_b 6.18451
_cell_length_c 7.08266
_cell_angle_alpha 74.58402
_cell_angle_beta 74.58402
_cell_angle_gamma 72.71499
_cell_volume 244.16701
_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
Pa1 Pa 0.21740 0.21740 0.89579 1.00000
Pa2 Pa 0.78260 0.78260 0.10421 1.00000
Nb1 Nb 0.65067 0.65067 0.71237 1.00000
Nb2 Nb 0.34933 0.34933 0.28763 1.00000
O1 O 0.26080 0.26080 0.56347 1.00000
O2 O 0.73920 0.73920 0.43653 1.00000
O3 O 0.09397 0.48533 0.15524 1.00000
O4 O 0.54741 0.54741 0.21377 1.00000
O5 O 0.51467 0.90603 0.84476 1.00000
O6 O 0.48533 0.09397 0.15524 1.00000
O7 O 0.45259 0.45259 0.78623 1.00000
O8 O 0.90603 0.51467 0.84476 1.00000
F1 F 0.01362 0.01362 0.16768 1.00000
F2 F 0.98638 0.98638 0.83232 1.00000
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