LiTi(PO3)4
Alexandria ALEXAlex-ID: agm005233285 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4D12_66_spg2
Ti(PO3)4 TiP2O7 LiPO3 P
2024-10-06 00:14:52
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005233285).
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 agm005233285
data_agm005233285
_cell_length_a 7.31396
_cell_length_b 7.31396
_cell_length_c 10.17518
_cell_angle_alpha 66.15908
_cell_angle_beta 66.15908
_cell_angle_gamma 69.57781
_cell_volume 444.04127
_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 0.00000 0.50000 0.50000 1.00000
Li2 Li 0.50000 0.00000 0.00000 1.00000
Ti1 Ti 0.05352 0.94648 0.25000 1.00000
Ti2 Ti 0.94648 0.05352 0.75000 1.00000
P1 P 0.71555 0.68621 0.80638 1.00000
P2 P 0.25710 0.73317 0.97497 1.00000
P3 P 0.26683 0.74290 0.52503 1.00000
P4 P 0.68621 0.71555 0.30638 1.00000
P5 P 0.31379 0.28445 0.69362 1.00000
P6 P 0.73317 0.25710 0.47497 1.00000
P7 P 0.74290 0.26683 0.02503 1.00000
P8 P 0.28445 0.31379 0.19362 1.00000
O1 O 0.82087 0.64024 0.66205 1.00000
O2 O 0.27136 0.80962 0.08798 1.00000
O3 O 0.47210 0.70863 0.84635 1.00000
O4 O 0.09485 0.85246 0.89956 1.00000
O5 O 0.87102 0.74036 0.32538 1.00000
O6 O 0.22597 0.50290 0.05219 1.00000
O7 O 0.80962 0.27136 0.58798 1.00000
O8 O 0.14754 0.90515 0.60044 1.00000
O9 O 0.49710 0.77403 0.44781 1.00000
O10 O 0.64024 0.82087 0.16205 1.00000
O11 O 0.29137 0.52790 0.65365 1.00000
O12 O 0.25964 0.12898 0.17462 1.00000
O13 O 0.74036 0.87102 0.82538 1.00000
O14 O 0.70863 0.47210 0.34635 1.00000
O15 O 0.35976 0.17913 0.83795 1.00000
O16 O 0.50290 0.22597 0.55219 1.00000
O17 O 0.85246 0.09485 0.39956 1.00000
O18 O 0.19038 0.72864 0.41202 1.00000
O19 O 0.77403 0.49710 0.94781 1.00000
O20 O 0.12898 0.25964 0.67462 1.00000
O21 O 0.90515 0.14754 0.10044 1.00000
O22 O 0.52790 0.29137 0.15365 1.00000
O23 O 0.72864 0.19038 0.91202 1.00000
O24 O 0.17913 0.35976 0.33795 1.00000
