Li3ZrN2
Alexandria ALEXAlex-ID: agm005282563 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_609_spg14
Li2ZrN2 Li
2023-05-09 15:28:35.689386
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005282563).
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 agm005282563
data_agm005282563
_cell_length_a 10.88990
_cell_length_b 6.11315
_cell_length_c 6.12042
_cell_angle_alpha 61.40774
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 357.75713
_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 0.93645 0.77113 0.04594 1.00000
Li2 Li 0.43645 0.22887 0.45406 1.00000
Li3 Li 0.06355 0.22887 0.95406 1.00000
Li4 Li 0.56355 0.77113 0.54594 1.00000
Li5 Li 0.47535 0.68073 0.04268 1.00000
Li6 Li 0.97535 0.31927 0.45732 1.00000
Li7 Li 0.52465 0.31927 0.95732 1.00000
Li8 Li 0.02465 0.68073 0.54268 1.00000
Li9 Li 0.70093 0.97222 0.76606 1.00000
Li10 Li 0.20093 0.02778 0.73394 1.00000
Li11 Li 0.29907 0.02778 0.23394 1.00000
Li12 Li 0.79907 0.97222 0.26606 1.00000
Zr1 Zr 0.79633 0.48428 0.76612 1.00000
Zr2 Zr 0.29633 0.51572 0.73388 1.00000
Zr3 Zr 0.20367 0.51572 0.23388 1.00000
Zr4 Zr 0.70367 0.48428 0.26612 1.00000
N1 N 0.14652 0.38828 0.60403 1.00000
N2 N 0.64652 0.61172 0.89597 1.00000
N3 N 0.85348 0.61172 0.39597 1.00000
N4 N 0.35348 0.38828 0.10403 1.00000
N5 N 0.44707 0.51119 0.54829 1.00000
N6 N 0.94707 0.48881 0.95171 1.00000
N7 N 0.55293 0.48881 0.45171 1.00000
N8 N 0.05293 0.51119 0.04829 1.00000
