LiFePHO5
Alexandria ALEXAlex-ID: agm005247323 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCDE5_5_spg2
Fe4P3(HO5)3 FeHO2 Li3PO4 H2O
2023-05-07 14:27:20.137800
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005247323).
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 agm005247323
data_agm005247323
_cell_length_a 5.15568
_cell_length_b 5.42911
_cell_length_c 7.29231
_cell_angle_alpha 105.26754
_cell_angle_beta 109.53634
_cell_angle_gamma 99.17886
_cell_volume 178.56403
_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
Li1 Li 0.74822 0.39441 0.82773 1.00000
Li2 Li 0.25178 0.60559 0.17227 1.00000
Fe1 Fe 0.00000 0.00000 0.50000 1.00000
Fe2 Fe 0.00000 0.00000 0.00000 1.00000
P1 P 0.67254 0.36117 0.23140 1.00000
P2 P 0.32746 0.63883 0.76860 1.00000
H1 H 0.35872 0.06592 0.33639 1.00000
H2 H 0.64128 0.93408 0.66361 1.00000
O1 O 0.84388 0.04452 0.72973 1.00000
O2 O 0.72010 0.19962 0.38061 1.00000
O3 O 0.31030 0.34652 0.65633 1.00000
O4 O 0.36013 0.25031 0.06417 1.00000
O5 O 0.88280 0.34822 0.12159 1.00000
O6 O 0.11720 0.65178 0.87841 1.00000
O7 O 0.63987 0.74969 0.93583 1.00000
O8 O 0.68970 0.65348 0.34367 1.00000
O9 O 0.27990 0.80038 0.61939 1.00000
O10 O 0.15612 0.95548 0.27027 1.00000
Get direct link