LiTi(PO3)4
Alexandria ALEXAlex-ID: agm005271663 · 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 00:20:35
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005271663).
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 agm005271663
data_agm005271663
_cell_length_a 7.40280
_cell_length_b 7.40280
_cell_length_c 9.98385
_cell_angle_alpha 67.11129
_cell_angle_beta 67.11129
_cell_angle_gamma 69.36358
_cell_volume 451.13049
_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 0.96564 0.03436 0.75000 1.00000
Li2 Li 0.03436 0.96564 0.25000 1.00000
Ti1 Ti 0.00000 0.50000 0.50000 1.00000
Ti2 Ti 0.50000 0.00000 0.00000 1.00000
P1 P 0.25770 0.73177 0.97295 1.00000
P2 P 0.69461 0.67948 0.80536 1.00000
P3 P 0.30539 0.32052 0.19464 1.00000
P4 P 0.67948 0.69461 0.30536 1.00000
P5 P 0.26823 0.74230 0.52705 1.00000
P6 P 0.32052 0.30539 0.69464 1.00000
P7 P 0.74230 0.26823 0.02705 1.00000
P8 P 0.73177 0.25770 0.47295 1.00000
O1 O 0.13316 0.29764 0.67154 1.00000
O2 O 0.46622 0.67511 0.84074 1.00000
O3 O 0.67511 0.46622 0.34074 1.00000
O4 O 0.64921 0.80628 0.15070 1.00000
O5 O 0.69125 0.18908 0.92921 1.00000
O6 O 0.18908 0.69125 0.42921 1.00000
O7 O 0.81092 0.30875 0.57079 1.00000
O8 O 0.49106 0.78140 0.43040 1.00000
O9 O 0.80628 0.64921 0.65070 1.00000
O10 O 0.35079 0.19372 0.84930 1.00000
O11 O 0.15128 0.90800 0.59451 1.00000
O12 O 0.32489 0.53378 0.65926 1.00000
O13 O 0.29764 0.13316 0.17154 1.00000
O14 O 0.53378 0.32489 0.15926 1.00000
O15 O 0.86684 0.70236 0.32846 1.00000
O16 O 0.09200 0.84872 0.90549 1.00000
O17 O 0.70236 0.86684 0.82846 1.00000
O18 O 0.50894 0.21860 0.56960 1.00000
O19 O 0.21860 0.50894 0.06960 1.00000
O20 O 0.78140 0.49106 0.93040 1.00000
O21 O 0.90800 0.15128 0.09451 1.00000
O22 O 0.19372 0.35079 0.34930 1.00000
O23 O 0.30875 0.81092 0.07079 1.00000
O24 O 0.84872 0.09200 0.40549 1.00000
