Ti5N4O
Alexandria ALEXAlex-ID: agm006133045 · Space group: Immm (#71)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C5_34_spg71
Ti6N5O Ti6N5 Ti2O3
2023-10-17 17:15:54
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006133045).
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 agm006133045
data_agm006133045
_cell_length_a 3.01255
_cell_length_b 4.25818
_cell_length_c 7.99103
_cell_angle_alpha 105.45224
_cell_angle_beta 100.86501
_cell_angle_gamma 90.00000
_cell_volume 96.89562
_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 0.60631 0.10631 0.21263 1.00000
Ti2 Ti 0.80089 0.30089 0.60178 1.00000
Ti3 Ti 0.19911 0.69911 0.39822 1.00000
Ti4 Ti 0.00000 0.50000 0.00000 1.00000
Ti5 Ti 0.39369 0.89369 0.78737 1.00000
N1 N 0.40075 0.40075 0.80149 1.00000
N2 N 0.79940 0.79940 0.59880 1.00000
N3 N 0.20060 0.20060 0.40120 1.00000
N4 N 0.59925 0.59925 0.19851 1.00000
O1 O 0.00000 0.00000 0.00000 1.00000
Get direct link