Ti2CrFe3(PO4)6
Alexandria ALEXAlex-ID: agm006219952 · Space group: R3 (#146)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6E24_0_spg146
Ti4Fe(PO4)6 CrPO4 Fe3(PO4)2 FePO4
2024-03-14 14:17:25.342518
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006219952).
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 agm006219952
data_agm006219952
_cell_length_a 8.30408
_cell_length_b 8.30408
_cell_length_c 8.30408
_cell_angle_alpha 63.64518
_cell_angle_beta 63.64518
_cell_angle_gamma 63.64518
_cell_volume 437.51128
_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
O1 O 0.09674 0.32620 0.51812 1.00000
O2 O 0.32620 0.51812 0.09674 1.00000
O3 O 0.05664 0.89422 0.25220 1.00000
O4 O 0.51812 0.09674 0.32620 1.00000
O5 O 0.00014 0.82943 0.61006 1.00000
O6 O 0.24948 0.60620 0.44249 1.00000
O7 O 0.25220 0.05664 0.89422 1.00000
O8 O 0.44249 0.24948 0.60620 1.00000
O9 O 0.17216 0.40090 0.98465 1.00000
O10 O 0.60620 0.44249 0.24948 1.00000
O11 O 0.10117 0.76113 0.92958 1.00000
O12 O 0.40090 0.98465 0.17216 1.00000
O13 O 0.61006 0.00014 0.82943 1.00000
O14 O 0.89422 0.25220 0.05664 1.00000
O15 O 0.39777 0.56783 0.73827 1.00000
O16 O 0.82943 0.61006 0.00014 1.00000
O17 O 0.56783 0.73827 0.39777 1.00000
O18 O 0.76113 0.92958 0.10117 1.00000
O19 O 0.73827 0.39777 0.56783 1.00000
O20 O 0.98465 0.17216 0.40090 1.00000
O21 O 0.50006 0.89200 0.66871 1.00000
O22 O 0.92958 0.10117 0.76113 1.00000
O23 O 0.66871 0.50006 0.89200 1.00000
O24 O 0.89200 0.66871 0.50006 1.00000
Cr1 Cr 0.86056 0.86056 0.86056 1.00000
Fe1 Fe 0.14608 0.14608 0.14608 1.00000
Fe2 Fe 0.35252 0.35252 0.35252 1.00000
Fe3 Fe 0.64382 0.64382 0.64382 1.00000
P1 P 0.04215 0.74964 0.45963 1.00000
P2 P 0.45963 0.04215 0.74964 1.00000
P3 P 0.74964 0.45963 0.04215 1.00000
P4 P 0.24976 0.55186 0.94659 1.00000
P5 P 0.55186 0.94659 0.24976 1.00000
P6 P 0.94659 0.24976 0.55186 1.00000
Ti1 Ti 0.00719 0.00719 0.00719 1.00000
Ti2 Ti 0.49403 0.49403 0.49403 1.00000
