TiP2O7
Alexandria ALEXAlex-ID: agm005265207 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C7_71_spg14
TiP2O7
2024-10-08 02:40:52
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005265207).
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 agm005265207
data_agm005265207
_cell_length_a 5.23377
_cell_length_b 8.86899
_cell_length_c 13.41315
_cell_angle_alpha 63.52569
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 557.32419
_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 0.25188 0.72965 0.53226 1.00000
Ti2 Ti 0.75188 0.27035 0.96774 1.00000
Ti3 Ti 0.24812 0.72965 0.03226 1.00000
Ti4 Ti 0.74812 0.27035 0.46774 1.00000
P1 P 0.74121 0.83984 0.63733 1.00000
P2 P 0.26108 0.31785 0.11592 1.00000
P3 P 0.24121 0.16016 0.86267 1.00000
P4 P 0.23892 0.31785 0.61592 1.00000
P5 P 0.76108 0.68215 0.38408 1.00000
P6 P 0.75879 0.83984 0.13733 1.00000
P7 P 0.73892 0.68215 0.88408 1.00000
P8 P 0.25879 0.16016 0.36267 1.00000
O1 O 0.48220 0.76060 0.63668 1.00000
O2 O 0.96204 0.74317 0.61794 1.00000
O3 O 0.76040 0.51409 0.87859 1.00000
O4 O 0.52443 0.29370 0.07675 1.00000
O5 O 0.22373 0.17120 0.24069 1.00000
O6 O 0.04678 0.28762 0.05049 1.00000
O7 O 0.24670 0.97312 0.44094 1.00000
O8 O 0.26040 0.48591 0.62141 1.00000
O9 O 0.46204 0.25683 0.88206 1.00000
O10 O 0.98220 0.23940 0.86332 1.00000
O11 O 0.74670 0.02688 0.05906 1.00000
O12 O 0.97557 0.29370 0.57675 1.00000
O13 O 0.54678 0.71238 0.44951 1.00000
O14 O 0.72373 0.82880 0.25931 1.00000
O15 O 0.27627 0.17120 0.74069 1.00000
O16 O 0.45322 0.28762 0.55049 1.00000
O17 O 0.02443 0.70630 0.42325 1.00000
O18 O 0.25330 0.97312 0.94094 1.00000
O19 O 0.01780 0.76060 0.13668 1.00000
O20 O 0.53796 0.74317 0.11794 1.00000
O21 O 0.73960 0.51409 0.37859 1.00000
O22 O 0.75330 0.02688 0.55906 1.00000
O23 O 0.95322 0.71238 0.94951 1.00000
O24 O 0.77627 0.82880 0.75931 1.00000
O25 O 0.47557 0.70630 0.92325 1.00000
O26 O 0.23960 0.48591 0.12141 1.00000
O27 O 0.03796 0.25683 0.38206 1.00000
O28 O 0.51780 0.23940 0.36332 1.00000
