Li2Zr3N4
Alexandria ALEXAlex-ID: agm005689737 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C4_992_spg12
Li2ZrN2 ZrN
2023-06-27 08:40:19.280673
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005689737).
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 agm005689737
data_agm005689737
_cell_length_a 3.21676
_cell_length_b 5.64316
_cell_length_c 6.83532
_cell_angle_alpha 78.43679
_cell_angle_beta 76.39043
_cell_angle_gamma 73.44033
_cell_volume 114.40247
_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 0.63430 0.11885 0.61255 1.00000
Li2 Li 0.36571 0.88115 0.38745 1.00000
Zr1 Zr 0.00000 0.00000 0.00000 1.00000
Zr2 Zr 0.19120 0.40579 0.21181 1.00000
Zr3 Zr 0.80880 0.59421 0.78819 1.00000
N1 N 0.77872 0.14467 0.29789 1.00000
N2 N 0.22128 0.85533 0.70211 1.00000
N3 N 0.40127 0.29611 0.90135 1.00000
N4 N 0.59873 0.70389 0.09865 1.00000
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