Ti2P2O9
Alexandria ALEXAlex-ID: agm007885463 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C9_9_spg12
Ti5(PO5)4 TiP2O7
2024-10-16 08:47:31.999727
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007885463).
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 agm007885463
data_agm007885463
_cell_length_a 7.31801
_cell_length_b 7.31801
_cell_length_c 10.14011
_cell_angle_alpha 54.18900
_cell_angle_beta 54.18900
_cell_angle_gamma 51.63917
_cell_volume 323.58221
_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
Ti1 Ti 0.95032 0.95032 0.34362 1.00000
Ti2 Ti 0.04968 0.04968 0.65638 1.00000
Ti3 Ti 0.16184 0.16184 0.89293 1.00000
Ti4 Ti 0.83816 0.83816 0.10707 1.00000
P1 P 0.26262 0.26262 0.12521 1.00000
P2 P 0.36207 0.36207 0.46390 1.00000
P3 P 0.73738 0.73738 0.87479 1.00000
P4 P 0.63793 0.63793 0.53610 1.00000
O1 O 0.11713 0.11713 0.30339 1.00000
O2 O 0.23940 0.23940 0.47351 1.00000
O3 O 0.25052 0.25052 0.98215 1.00000
O4 O 0.76060 0.76060 0.52649 1.00000
O5 O 0.74871 0.35628 0.63129 1.00000
O6 O 0.85570 0.46524 0.89463 1.00000
O7 O 0.53476 0.14430 0.10537 1.00000
O8 O 0.02488 0.02488 0.85404 1.00000
O9 O 0.25129 0.64372 0.36871 1.00000
O10 O 0.30804 0.30804 0.65327 1.00000
O11 O 0.88287 0.88287 0.69661 1.00000
O12 O 0.74948 0.74948 0.01785 1.00000
O13 O 0.46524 0.85570 0.89463 1.00000
O14 O 0.69196 0.69196 0.34673 1.00000
O15 O 0.14430 0.53476 0.10537 1.00000
O16 O 0.64372 0.25129 0.36871 1.00000
O17 O 0.97512 0.97512 0.14596 1.00000
O18 O 0.35628 0.74871 0.63129 1.00000
