TiNO2
Alexandria ALEXAlex-ID: agm005656043 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_9369_spg12
TiNO2
2023-07-13 05:59:18.732895
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005656043).
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 agm005656043
data_agm005656043
_cell_length_a 3.02180
_cell_length_b 5.17479
_cell_length_c 9.13191
_cell_angle_alpha 73.60701
_cell_angle_beta 99.52362
_cell_angle_gamma 90.00001
_cell_volume 134.93959
_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 0.26178 0.24369 0.52357 1.00000
Ti2 Ti 0.73822 0.75631 0.47643 1.00000
N1 N 0.49938 0.39309 0.99875 1.00000
N2 N 0.50062 0.60691 0.00125 1.00000
O1 O 0.19246 0.97411 0.38492 1.00000
O2 O 0.30520 0.53039 0.61040 1.00000
O3 O 0.69480 0.46961 0.38960 1.00000
O4 O 0.80754 0.02589 0.61508 1.00000
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