FePO4
Alexandria ALEXAlex-ID: agm005223885 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_392_spg14
FePO4
2023-05-10 00:19:26.922227
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005223885).
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 agm005223885
data_agm005223885
_cell_length_a 7.57642
_cell_length_b 5.61130
_cell_length_c 9.34051
_cell_angle_alpha 60.57636
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 345.87713
_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 0.69005 0.66857 0.44151 1.00000
Fe2 Fe 0.19005 0.33143 0.05849 1.00000
Fe3 Fe 0.30995 0.33143 0.55849 1.00000
Fe4 Fe 0.80995 0.66857 0.94151 1.00000
P1 P 0.54434 0.31194 0.27016 1.00000
P2 P 0.45566 0.68806 0.72984 1.00000
P3 P 0.95566 0.31194 0.77016 1.00000
P4 P 0.04434 0.68806 0.22984 1.00000
O1 O 0.14403 0.49176 0.38608 1.00000
O2 O 0.64623 0.04315 0.36857 1.00000
O3 O 0.14623 0.95685 0.13143 1.00000
O4 O 0.35656 0.25931 0.23201 1.00000
O5 O 0.35597 0.49176 0.88608 1.00000
O6 O 0.02672 0.55223 0.11582 1.00000
O7 O 0.64403 0.50824 0.11392 1.00000
O8 O 0.47328 0.55223 0.61582 1.00000
O9 O 0.85656 0.74069 0.26799 1.00000
O10 O 0.85597 0.50824 0.61392 1.00000
O11 O 0.85377 0.04315 0.86857 1.00000
O12 O 0.35377 0.95685 0.63143 1.00000
O13 O 0.52672 0.44777 0.38418 1.00000
O14 O 0.64344 0.74069 0.76799 1.00000
O15 O 0.14344 0.25931 0.73201 1.00000
O16 O 0.97328 0.44777 0.88418 1.00000
