Ti4H2N3
Alexandria ALEXAlex-ID: agm005687877 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C4_30_spg12
Ti2H2N TiN
2023-06-27 03:23:22.117849
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005687877).
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
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# CIF generated by HEAS from Alexandria entry agm005687877
data_agm005687877
_cell_length_a 2.95052
_cell_length_b 5.22090
_cell_length_c 6.26137
_cell_angle_alpha 80.36482
_cell_angle_beta 76.37223
_cell_angle_gamma 73.58644
_cell_volume 89.38997
_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 0.77356 0.15587 0.29700 1.00000
Ti2 Ti 0.22644 0.84413 0.70300 1.00000
Ti3 Ti 0.40247 0.30270 0.89236 1.00000
Ti4 Ti 0.59753 0.69730 0.10764 1.00000
H1 H 0.63995 0.09898 0.62113 1.00000
H2 H 0.36005 0.90102 0.37887 1.00000
N1 N 0.00000 0.00000 0.00000 1.00000
N2 N 0.17852 0.42742 0.21555 1.00000
N3 N 0.82148 0.57258 0.78445 1.00000
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