LiTi(PO3)4
Alexandria ALEXAlex-ID: agm005235587 · Space group: P2_1 (#4)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4D12_67_spg4
Ti(PO3)4 TiP2O7 LiPO3 P
2024-10-06 00:43:40
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005235587).
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 agm005235587
data_agm005235587
_cell_length_a 8.67674
_cell_length_b 7.43124
_cell_length_c 7.63489
_cell_angle_alpha 87.34496
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 491.76159
_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 0.72714 0.70925 0.99022 1.00000
Li2 Li 0.22714 0.29075 0.00978 1.00000
Ti1 Ti 0.49063 0.74451 0.34695 1.00000
Ti2 Ti 0.99063 0.25549 0.65305 1.00000
P1 P 0.30055 0.90035 0.98686 1.00000
P2 P 0.86806 0.93111 0.36669 1.00000
P3 P 0.07929 0.63624 0.83507 1.00000
P4 P 0.10719 0.63876 0.45098 1.00000
P5 P 0.60719 0.36124 0.54902 1.00000
P6 P 0.57929 0.36376 0.16493 1.00000
P7 P 0.36806 0.06889 0.63331 1.00000
P8 P 0.80055 0.09965 0.01314 1.00000
O1 O 0.39622 0.94704 0.80870 1.00000
O2 O 0.41362 0.95615 0.48447 1.00000
O3 O 0.92910 0.69737 0.90163 1.00000
O4 O 0.68695 0.95863 0.97692 1.00000
O5 O 0.71107 0.84707 0.36855 1.00000
O6 O 0.22295 0.70958 0.94322 1.00000
O7 O 0.42033 0.85115 0.12397 1.00000
O8 O 0.99375 0.77315 0.34273 1.00000
O9 O 0.11384 0.72547 0.64027 1.00000
O10 O 0.26082 0.64406 0.36326 1.00000
O11 O 0.10930 0.43484 0.82917 1.00000
O12 O 0.53288 0.54620 0.53149 1.00000
O13 O 0.03288 0.45380 0.46851 1.00000
O14 O 0.60930 0.56516 0.17083 1.00000
O15 O 0.76082 0.35594 0.63674 1.00000
O16 O 0.61384 0.27453 0.35973 1.00000
O17 O 0.49375 0.22685 0.65727 1.00000
O18 O 0.92033 0.14885 0.87603 1.00000
O19 O 0.72295 0.29042 0.05678 1.00000
O20 O 0.21107 0.15293 0.63145 1.00000
O21 O 0.18695 0.04137 0.02308 1.00000
O22 O 0.42910 0.30263 0.09837 1.00000
O23 O 0.91362 0.04385 0.51553 1.00000
O24 O 0.89622 0.05296 0.19130 1.00000
