Ti6H2N
Alexandria ALEXAlex-ID: agm005688305 · Space group: P321 (#150)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_119_spg150
Ti2N TiH2 Ti
2023-07-07 08:02:29.774548
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005688305).
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 agm005688305
data_agm005688305
_cell_length_a 4.79224
_cell_length_b 8.93185
_cell_length_c 8.93185
_cell_angle_alpha 120.00000
_cell_angle_beta 89.99997
_cell_angle_gamma 90.00000
_cell_volume 331.09478
_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 0.25129 0.78263 0.89589 1.00000
Ti2 Ti 0.73881 0.55160 0.76557 1.00000
Ti3 Ti 0.22945 0.43465 0.55284 1.00000
Ti4 Ti 0.22945 0.44716 0.88181 1.00000
Ti5 Ti 0.73881 0.21398 0.44840 1.00000
Ti6 Ti 0.25129 0.11327 0.21737 1.00000
Ti7 Ti 0.73881 0.23443 0.78602 1.00000
Ti8 Ti 0.74871 0.88673 0.10411 1.00000
Ti9 Ti 0.22945 0.11819 0.56535 1.00000
Ti10 Ti 0.25129 0.10411 0.88673 1.00000
Ti11 Ti 0.26119 0.78602 0.23443 1.00000
Ti12 Ti 0.77055 0.88181 0.44716 1.00000
Ti13 Ti 0.77055 0.56535 0.11819 1.00000
Ti14 Ti 0.26119 0.76557 0.55160 1.00000
Ti15 Ti 0.74871 0.89589 0.78263 1.00000
Ti16 Ti 0.26119 0.44840 0.21398 1.00000
Ti17 Ti 0.77055 0.55284 0.43465 1.00000
Ti18 Ti 0.74871 0.21737 0.11327 1.00000
H1 H 1.00000 0.66234 0.66234 1.00000
H2 H 0.50000 0.33241 0.33241 1.00000
H3 H 0.00000 1.00000 0.33766 1.00000
H4 H 0.50000 0.66759 0.00000 1.00000
H5 H 0.50000 1.00000 0.66759 1.00000
H6 H 0.00000 0.33766 0.00000 1.00000
N1 N 0.49047 0.33333 0.66667 1.00000
N2 N 0.00000 0.00000 0.00000 1.00000
N3 N 0.50953 0.66667 0.33333 1.00000
