FePO4
Alexandria ALEXAlex-ID: agm005288925 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_1043_spg14
FePO4
2023-05-10 02:28:31.844524
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005288925).
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 agm005288925
data_agm005288925
_cell_length_a 9.25273
_cell_length_b 5.31013
_cell_length_c 8.01907
_cell_angle_alpha 70.24330
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 370.81062
_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
Fe1 Fe 0.99047 0.27648 0.70491 1.00000
Fe2 Fe 0.49047 0.72352 0.79509 1.00000
Fe3 Fe 0.50953 0.27648 0.20491 1.00000
Fe4 Fe 0.00953 0.72352 0.29509 1.00000
P1 P 0.14503 0.70306 0.71466 1.00000
P2 P 0.64503 0.29694 0.78534 1.00000
P3 P 0.35497 0.70306 0.21466 1.00000
P4 P 0.85497 0.29694 0.28534 1.00000
O1 O 0.07105 0.66671 0.54624 1.00000
O2 O 0.60871 0.57298 0.64617 1.00000
O3 O 0.30795 0.74926 0.68418 1.00000
O4 O 0.57642 0.06300 0.74331 1.00000
O5 O 0.10871 0.42702 0.85383 1.00000
O6 O 0.07642 0.93700 0.75669 1.00000
O7 O 0.80795 0.25074 0.81582 1.00000
O8 O 0.57105 0.33329 0.95376 1.00000
O9 O 0.42895 0.66671 0.04624 1.00000
O10 O 0.19205 0.74926 0.18418 1.00000
O11 O 0.92358 0.06300 0.24331 1.00000
O12 O 0.89129 0.57298 0.14617 1.00000
O13 O 0.42358 0.93700 0.25669 1.00000
O14 O 0.69205 0.25074 0.31582 1.00000
O15 O 0.39129 0.42702 0.35383 1.00000
O16 O 0.92895 0.33329 0.45376 1.00000
