FePHO5
Alexandria ALEXAlex-ID: agm005251071 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD5_20_spg2
FePH2O5 FePO4 FePO6
2023-05-07 04:03:46.363164
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005251071).
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
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# CIF generated by HEAS from Alexandria entry agm005251071
data_agm005251071
_cell_length_a 5.35615
_cell_length_b 5.32432
_cell_length_c 7.37535
_cell_angle_alpha 106.11185
_cell_angle_beta 108.73244
_cell_angle_gamma 98.65646
_cell_volume 184.60728
_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 0.00000 0.00000 0.50000 1.00000
Fe2 Fe 0.00000 0.00000 0.00000 1.00000
P1 P 0.66506 0.32812 0.23735 1.00000
P2 P 0.33494 0.67188 0.76265 1.00000
H1 H 0.32221 0.96848 0.31139 1.00000
H2 H 0.67779 0.03152 0.68861 1.00000
O1 O 0.87856 0.05948 0.73647 1.00000
O2 O 0.68691 0.13520 0.36277 1.00000
O3 O 0.25452 0.37426 0.62489 1.00000
O4 O 0.36403 0.25827 0.09066 1.00000
O5 O 0.85348 0.29606 0.11564 1.00000
O6 O 0.14652 0.70394 0.88436 1.00000
O7 O 0.63597 0.74173 0.90934 1.00000
O8 O 0.74548 0.62574 0.37511 1.00000
O9 O 0.31309 0.86480 0.63723 1.00000
O10 O 0.12144 0.94052 0.26353 1.00000
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