TiWN3
Alexandria ALEXAlex-ID: agm005285314 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_4507_spg2
Ti5N6 W2N3 N2
2023-05-08 06:18:20.236510
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005285314).
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 agm005285314
data_agm005285314
_cell_length_a 5.38240
_cell_length_b 8.06729
_cell_length_c 8.12166
_cell_angle_alpha 85.68120
_cell_angle_beta 86.32074
_cell_angle_gamma 70.75146
_cell_volume 331.70445
_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 0.04854 0.25221 0.71086 1.00000
Ti2 Ti 0.95146 0.74779 0.28914 1.00000
Ti3 Ti 0.31925 0.90203 0.51462 1.00000
Ti4 Ti 0.68075 0.09797 0.48538 1.00000
W1 W 0.09122 0.90933 0.85714 1.00000
W2 W 0.90878 0.09067 0.14286 1.00000
W3 W 0.38304 0.54258 0.65488 1.00000
W4 W 0.61696 0.45742 0.34512 1.00000
N1 N 0.90991 0.00004 0.67298 1.00000
N2 N 0.09009 0.99996 0.32702 1.00000
N3 N 0.89259 0.86915 0.05967 1.00000
N4 N 0.10741 0.13085 0.94033 1.00000
N5 N 0.39992 0.74582 0.75729 1.00000
N6 N 0.60008 0.25418 0.24271 1.00000
N7 N 0.28230 0.64318 0.42712 1.00000
N8 N 0.71770 0.35682 0.57288 1.00000
N9 N 0.13376 0.45952 0.74899 1.00000
N10 N 0.86624 0.54048 0.25101 1.00000
N11 N 0.66348 0.86982 0.42451 1.00000
N12 N 0.33652 0.13018 0.57549 1.00000
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