K2FePO4
Alexandria ALEXAlex-ID: agm004765232 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D4_489_spg70
KFePO4 K3PO4 Fe
2022-07-19 00:45:05.013755
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004765232).
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 agm004765232
data_agm004765232
_cell_length_a 5.32358
_cell_length_b 6.28063
_cell_length_c 10.28932
_cell_angle_alpha 83.70561
_cell_angle_beta 75.00740
_cell_angle_gamma 64.92469
_cell_volume 300.99688
_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 0.17628 0.00000 0.64745 1.00000
K2 K 0.82372 1.00000 0.35255 1.00000
K3 K 0.57372 0.50000 0.85255 1.00000
K4 K 0.92628 0.50000 0.14745 1.00000
Fe1 Fe 0.75000 0.50000 0.50000 1.00000
Fe2 Fe 0.00000 0.00000 0.00000 1.00000
P1 P 0.25000 0.50000 0.50000 1.00000
P2 P 0.50000 0.00000 0.00000 1.00000
O1 O 0.35826 0.84066 0.08612 1.00000
O2 O 0.28504 0.15934 0.91388 1.00000
O3 O 0.80108 0.84066 0.91388 1.00000
O4 O 0.55562 0.15934 0.08612 1.00000
O5 O 0.39174 0.65934 0.41388 1.00000
O6 O 0.46496 0.34066 0.58612 1.00000
O7 O 0.94892 0.65934 0.58612 1.00000
O8 O 0.19438 0.34066 0.41388 1.00000
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