KNaFeP2O7
Alexandria ALEXAlex-ID: agm010899192 · Space group: C222_1 (#20)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD2E7_36_spg20
Na5P3O10 Na3Fe2P5O16 K2FeP2O7 NaFePO4
2024-04-23 16:40:17.513553
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010899192).
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 agm010899192
data_agm010899192
_cell_length_a 7.65190
_cell_length_b 7.65190
_cell_length_c 7.16562
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 119.27083
_cell_volume 365.98795
_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
K1 K 0.73776 0.73776 0.50000 1.00000
K2 K 0.26224 0.26224 0.00000 1.00000
Na1 Na 0.25822 0.74178 0.75000 1.00000
Na2 Na 0.74178 0.25822 0.25000 1.00000
Fe1 Fe 0.72574 0.27426 0.75000 1.00000
Fe2 Fe 0.27426 0.72574 0.25000 1.00000
P1 P 0.31783 0.09264 0.48504 1.00000
P2 P 0.09264 0.31783 0.51496 1.00000
P3 P 0.90736 0.68217 0.01496 1.00000
P4 P 0.68217 0.90736 0.98504 1.00000
O1 O 0.43157 0.16678 0.67251 1.00000
O2 O 0.20142 0.43210 0.68681 1.00000
O3 O 0.11606 0.11606 0.50000 1.00000
O4 O 0.22325 0.86144 0.47073 1.00000
O5 O 0.86144 0.22325 0.52927 1.00000
O6 O 0.43210 0.20142 0.31319 1.00000
O7 O 0.16678 0.43157 0.32749 1.00000
O8 O 0.79858 0.56790 0.18681 1.00000
O9 O 0.56843 0.83322 0.17251 1.00000
O10 O 0.13856 0.77675 0.02927 1.00000
O11 O 0.88394 0.88394 0.00000 1.00000
O12 O 0.77675 0.13856 0.97073 1.00000
O13 O 0.83322 0.56843 0.82749 1.00000
O14 O 0.56790 0.79858 0.81319 1.00000
