Ti2Nb2H3
Alexandria ALEXAlex-ID: agm003304292 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C3_375_spg12
TiNb7 Ti TiH2
2022-02-03 15:59:34.972261
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003304292).
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 agm003304292
data_agm003304292
_cell_length_a 3.26715
_cell_length_b 4.87781
_cell_length_c 5.51767
_cell_angle_alpha 112.75270
_cell_angle_beta 107.22124
_cell_angle_gamma 90.00000
_cell_volume 76.79722
_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 0.61363 0.87536 0.22725 1.00000
Ti2 Ti 0.38637 0.12464 0.77275 1.00000
Nb1 Nb 0.86713 0.59663 0.73425 1.00000
Nb2 Nb 0.13287 0.40337 0.26575 1.00000
H1 H 0.00000 0.00000 0.00000 1.00000
H2 H 0.80093 0.16377 0.60187 1.00000
H3 H 0.19907 0.83623 0.39813 1.00000
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