Ti2(H3N)3
Alexandria ALEXAlex-ID: agm006190855 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C9_852_spg1
H9N TiN
2024-02-02 06:21:49
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006190855).
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 agm006190855
data_agm006190855
_cell_length_a 7.39479
_cell_length_b 15.73711
_cell_length_c 3.64445
_cell_angle_alpha 96.07130
_cell_angle_beta 90.97528
_cell_angle_gamma 159.02946
_cell_volume 142.72306
_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 0.47830 0.82306 0.90074 1.00000
Ti2 Ti 0.70643 0.39661 0.18045 1.00000
N1 N 0.19768 0.70758 0.34880 1.00000
N2 N 0.17262 0.05193 0.03038 1.00000
N3 N 0.94519 0.47077 0.72819 1.00000
H1 H 0.70785 0.69503 0.33980 1.00000
H2 H 0.92125 0.23437 0.52947 1.00000
H3 H 0.40744 0.90128 0.95737 1.00000
H4 H 0.88934 0.73998 0.42932 1.00000
H5 H 0.14765 0.99644 0.79874 1.00000
H6 H 0.17797 0.01866 0.25046 1.00000
H7 H 0.12645 0.34145 0.72010 1.00000
H8 H 0.07316 0.46504 0.72657 1.00000
H9 H 0.04866 0.15780 0.05961 1.00000
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