FePO4
Alexandria ALEXAlex-ID: agm005247010 · Space group: Pna2_1 (#33)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_944_spg33
FePO4
2023-05-10 01:43:23.319533
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005247010).
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 agm005247010
data_agm005247010
_cell_length_a 5.27854
_cell_length_b 7.37448
_cell_length_c 10.58164
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 411.90670
_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 0.69833 0.78789 0.14864 1.00000
Fe2 Fe 0.19833 0.28789 0.35136 1.00000
Fe3 Fe 0.30167 0.28789 0.85136 1.00000
Fe4 Fe 0.80167 0.78789 0.64864 1.00000
P1 P 0.80309 0.03826 0.89997 1.00000
P2 P 0.30309 0.53826 0.60003 1.00000
P3 P 0.19691 0.53826 0.10003 1.00000
P4 P 0.69691 0.03826 0.39997 1.00000
O1 O 0.86298 0.20347 0.36555 1.00000
O2 O 0.41548 0.09165 0.38402 1.00000
O3 O 0.58452 0.59165 0.61598 1.00000
O4 O 0.91548 0.59165 0.11598 1.00000
O5 O 0.25699 0.37448 0.18613 1.00000
O6 O 0.24665 0.48413 0.96135 1.00000
O7 O 0.08452 0.09165 0.88402 1.00000
O8 O 0.75699 0.87448 0.31387 1.00000
O9 O 0.74301 0.87448 0.81387 1.00000
O10 O 0.63702 0.20347 0.86555 1.00000
O11 O 0.24301 0.37448 0.68613 1.00000
O12 O 0.75335 0.98413 0.03865 1.00000
O13 O 0.13702 0.70347 0.63445 1.00000
O14 O 0.36298 0.70347 0.13445 1.00000
O15 O 0.74665 0.98413 0.53865 1.00000
O16 O 0.25335 0.48413 0.46135 1.00000
