Li3TiNi3O8
Alexandria ALEXAlex-ID: agm005291504 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C3D8_105_spg1
LiNi5O6 LiNi2O3 Li2TiO3 LiO8
2024-10-17 19:05:50
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005291504).
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 agm005291504
data_agm005291504
_cell_length_a 5.86019
_cell_length_b 5.87470
_cell_length_c 10.01678
_cell_angle_alpha 88.71813
_cell_angle_beta 106.44251
_cell_angle_gamma 119.34491
_cell_volume 285.49876
_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 0.50859 0.25926 0.75436 1.00000
Li2 Li 0.48982 0.73819 0.24506 1.00000
Li3 Li 0.50805 0.00674 0.50068 1.00000
Li4 Li 0.48988 0.49785 0.99610 1.00000
Li5 Li 0.49423 0.24483 0.24491 1.00000
Li6 Li 0.50161 0.75339 0.75504 1.00000
Ti1 Ti 0.98499 0.98262 0.99544 1.00000
Ti2 Ti 0.01508 0.51516 0.50383 1.00000
Ni1 Ni 0.99806 0.74761 0.25082 1.00000
Ni2 Ni 0.00264 0.25264 0.74961 1.00000
Ni3 Ni 0.00306 0.75139 0.75107 1.00000
Ni4 Ni 0.00061 0.00146 0.50175 1.00000
Ni5 Ni 0.99871 0.49696 0.99959 1.00000
Ni6 Ni 0.99871 0.24795 0.25006 1.00000
O1 O 0.23552 0.86512 0.61292 1.00000
O2 O 0.21378 0.34187 0.12630 1.00000
O3 O 0.76232 0.64507 0.88254 1.00000
O4 O 0.78938 0.15167 0.37931 1.00000
O5 O 0.20026 0.08620 0.35926 1.00000
O6 O 0.21311 0.58217 0.86067 1.00000
O7 O 0.79438 0.40932 0.14710 1.00000
O8 O 0.79356 0.92166 0.63224 1.00000
O9 O 0.21937 0.12889 0.87128 1.00000
O10 O 0.22741 0.63508 0.36985 1.00000
O11 O 0.22415 0.36749 0.62730 1.00000
O12 O 0.21725 0.86507 0.12978 1.00000
O13 O 0.77776 0.13114 0.86811 1.00000
O14 O 0.78210 0.63607 0.37531 1.00000
O15 O 0.78438 0.37513 0.62811 1.00000
O16 O 0.77124 0.86201 0.13161 1.00000
