Ti2NbN4
Alexandria ALEXAlex-ID: agm003452736 · Space group: Cmcm (#63)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C4_731_spg63
Ti3(NbN3)2 Ti5N6 N2
2022-02-18 08:25:21.840211
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003452736).
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 agm003452736
data_agm003452736
_cell_length_a 2.91722
_cell_length_b 5.11372
_cell_length_c 10.00298
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 106.57284
_cell_volume 143.02386
_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
Ti1 Ti 0.12765 0.25531 0.42842 1.00000
Ti2 Ti 0.87235 0.74469 0.92842 1.00000
Ti3 Ti 0.12765 0.25531 0.07158 1.00000
Ti4 Ti 0.87235 0.74469 0.57158 1.00000
Nb1 Nb 0.62606 0.25212 0.75000 1.00000
Nb2 Nb 0.37394 0.74788 0.25000 1.00000
N1 N 0.77198 0.54396 0.12110 1.00000
N2 N 0.77198 0.54396 0.37890 1.00000
N3 N 0.22802 0.45604 0.87890 1.00000
N4 N 0.22802 0.45604 0.62110 1.00000
N5 N 0.96855 0.93711 0.75000 1.00000
N6 N 0.03145 0.06289 0.25000 1.00000
N7 N 0.50000 0.00000 0.00000 1.00000
N8 N 0.50000 0.00000 0.50000 1.00000
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