NpPO4F
Alexandria ALEXAlex-ID: agm003237697 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD4_205_spg62
NpPO4F
2021-12-14 16:23:23.487016
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003237697).
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 agm003237697
data_agm003237697
_cell_length_a 6.40179
_cell_length_b 6.99136
_cell_length_c 8.68645
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 388.78128
_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
Np1 Np 0.65180 0.25000 0.94256 1.00000
Np2 Np 0.15180 0.75000 0.55744 1.00000
Np3 Np 0.34820 0.75000 0.05744 1.00000
Np4 Np 0.84820 0.25000 0.44256 1.00000
P1 P 0.18023 0.25000 0.09973 1.00000
P2 P 0.68023 0.75000 0.40027 1.00000
P3 P 0.81977 0.75000 0.90027 1.00000
P4 P 0.31977 0.25000 0.59973 1.00000
O1 O 0.10750 0.25000 0.26718 1.00000
O2 O 0.60750 0.75000 0.23282 1.00000
O3 O 0.89250 0.75000 0.73282 1.00000
O4 O 0.39250 0.25000 0.76718 1.00000
O5 O 0.67249 0.57573 0.93392 1.00000
O6 O 0.17249 0.42427 0.56608 1.00000
O7 O 0.32751 0.07573 0.06608 1.00000
O8 O 0.82751 0.92427 0.43392 1.00000
O9 O 0.32751 0.42427 0.06608 1.00000
O10 O 0.82751 0.57573 0.43392 1.00000
O11 O 0.67249 0.92427 0.93392 1.00000
O12 O 0.17249 0.07573 0.56608 1.00000
O13 O 0.50587 0.25000 0.48823 1.00000
O14 O 0.00587 0.75000 0.01177 1.00000
O15 O 0.49413 0.75000 0.51177 1.00000
O16 O 0.99413 0.25000 0.98823 1.00000
F1 F 0.69248 0.25000 0.20638 1.00000
F2 F 0.19248 0.75000 0.29362 1.00000
F3 F 0.30752 0.75000 0.79362 1.00000
F4 F 0.80752 0.25000 0.70638 1.00000
