LiTaN2
Alexandria ALEXAlex-ID: agm003240983 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_6882_spg14
LiTaN2
2021-12-14 04:29:03.588434
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003240983).
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 agm003240983
data_agm003240983
_cell_length_a 18.62199
_cell_length_b 4.19741
_cell_length_c 4.19429
_cell_angle_alpha 89.97642
_cell_angle_beta 89.99989
_cell_angle_gamma 89.99989
_cell_volume 327.84334
_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 0.18762 0.99658 0.74726 1.00000
Li2 Li 0.81238 0.00342 0.25274 1.00000
Li3 Li 0.31238 0.99658 0.24726 1.00000
Li4 Li 0.68762 0.00342 0.75274 1.00000
Li5 Li 0.06257 0.49864 0.74891 1.00000
Li6 Li 0.93743 0.50136 0.25109 1.00000
Li7 Li 0.43743 0.49864 0.24892 1.00000
Li8 Li 0.56257 0.50136 0.75108 1.00000
Ta1 Ta 0.43753 0.98353 0.75616 1.00000
Ta2 Ta 0.56247 0.01647 0.24384 1.00000
Ta3 Ta 0.06248 0.98353 0.25616 1.00000
Ta4 Ta 0.93752 0.01647 0.74384 1.00000
Ta5 Ta 0.31257 0.48806 0.73273 1.00000
Ta6 Ta 0.68743 0.51194 0.26727 1.00000
Ta7 Ta 0.18743 0.48806 0.23273 1.00000
Ta8 Ta 0.81257 0.51194 0.76727 1.00000
N1 N 0.32420 0.00062 0.75103 1.00000
N2 N 0.67580 0.99938 0.24897 1.00000
N3 N 0.17580 0.00062 0.25103 1.00000
N4 N 0.82420 0.99938 0.74897 1.00000
N5 N 0.42577 0.50195 0.74679 1.00000
N6 N 0.57423 0.49805 0.25321 1.00000
N7 N 0.07424 0.50195 0.24679 1.00000
N8 N 0.92576 0.49805 0.75321 1.00000
N9 N 0.05076 0.00199 0.74804 1.00000
N10 N 0.94924 0.99801 0.25196 1.00000
N11 N 0.44924 0.00199 0.24804 1.00000
N12 N 0.55076 0.99801 0.75196 1.00000
N13 N 0.19922 0.49909 0.75094 1.00000
N14 N 0.80078 0.50091 0.24906 1.00000
N15 N 0.30078 0.49909 0.25095 1.00000
N16 N 0.69922 0.50091 0.74905 1.00000
