Li3Pa2TiN6
Alexandria ALEXAlex-ID: agm004595754 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6_175_spg12
LiN2 LiTi2N3 LiPaN2 Li5TiN3
2022-06-27 18:23:31.422966
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004595754).
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 agm004595754
data_agm004595754
_cell_length_a 5.87677
_cell_length_b 5.87677
_cell_length_c 5.32736
_cell_angle_alpha 98.71089
_cell_angle_beta 98.71089
_cell_angle_gamma 121.62039
_cell_volume 148.92740
_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 0.13226 0.86774 0.50000 1.00000
Li2 Li 0.86774 0.13226 0.50000 1.00000
Li3 Li 0.50000 0.50000 0.50000 1.00000
Pa1 Pa 0.33362 0.66638 0.00000 1.00000
Pa2 Pa 0.66638 0.33362 0.00000 1.00000
Ti1 Ti 0.00000 0.00000 0.00000 1.00000
N1 N 0.93122 0.62036 0.78840 1.00000
N2 N 0.74696 0.74696 0.21667 1.00000
N3 N 0.06878 0.37964 0.21160 1.00000
N4 N 0.62036 0.93122 0.78840 1.00000
N5 N 0.25304 0.25304 0.78333 1.00000
N6 N 0.37964 0.06878 0.21160 1.00000
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