LiTi(PO3)4
Alexandria ALEXAlex-ID: agm005277760 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4D12_77_spg15
Ti(PO3)4 TiP2O7 LiPO3 P
2024-10-06 00:13:04
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005277760).
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 agm005277760
data_agm005277760
_cell_length_a 7.05996
_cell_length_b 7.05996
_cell_length_c 9.72222
_cell_angle_alpha 88.74305
_cell_angle_beta 88.74305
_cell_angle_gamma 110.10302
_cell_volume 454.72858
_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 0.32901 0.67099 0.75000 1.00000
Li2 Li 0.67099 0.32901 0.25000 1.00000
Ti1 Ti 0.61516 0.38484 0.75000 1.00000
Ti2 Ti 0.38484 0.61516 0.25000 1.00000
P1 P 0.11984 0.77096 0.03183 1.00000
P2 P 0.77096 0.11984 0.53183 1.00000
P3 P 0.70124 0.77865 0.97165 1.00000
P4 P 0.22135 0.29876 0.52835 1.00000
P5 P 0.77865 0.70124 0.47165 1.00000
P6 P 0.29876 0.22135 0.02835 1.00000
P7 P 0.22904 0.88016 0.46817 1.00000
P8 P 0.88016 0.22904 0.96817 1.00000
O1 O 0.20930 0.77334 0.89328 1.00000
O2 O 0.63386 0.14774 0.64487 1.00000
O3 O 0.60461 0.64866 0.85268 1.00000
O4 O 0.77334 0.20930 0.39328 1.00000
O5 O 0.43677 0.22274 0.90723 1.00000
O6 O 0.14774 0.63386 0.14487 1.00000
O7 O 0.28736 0.12265 0.46710 1.00000
O8 O 0.81040 0.00112 0.90850 1.00000
O9 O 0.99888 0.18960 0.59150 1.00000
O10 O 0.87735 0.71264 0.03290 1.00000
O11 O 0.64866 0.60461 0.35268 1.00000
O12 O 0.77726 0.56323 0.59277 1.00000
O13 O 0.22274 0.43677 0.40723 1.00000
O14 O 0.35134 0.39539 0.64732 1.00000
O15 O 0.12265 0.28736 0.96710 1.00000
O16 O 0.00112 0.81040 0.40850 1.00000
O17 O 0.18960 0.99888 0.09150 1.00000
O18 O 0.71264 0.87735 0.53290 1.00000
O19 O 0.85226 0.36614 0.85513 1.00000
O20 O 0.56323 0.77726 0.09277 1.00000
O21 O 0.22666 0.79070 0.60672 1.00000
O22 O 0.39539 0.35134 0.14732 1.00000
O23 O 0.36614 0.85226 0.35513 1.00000
O24 O 0.79070 0.22666 0.10672 1.00000
