Ti2Al6HRu
Alexandria ALEXAlex-ID: agm007662669 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_232_spg2
TiH2 TiAl3 TiAl2 Al2Ru
2024-06-24 12:03:37.781220
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007662669).
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 agm007662669
data_agm007662669
_cell_length_a 5.67243
_cell_length_b 5.65396
_cell_length_c 5.66049
_cell_angle_alpha 79.35478
_cell_angle_beta 78.63932
_cell_angle_gamma 58.11846
_cell_volume 150.42268
_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 0.86447 0.35990 0.35118 1.00000
Ti2 Ti 0.15221 0.65028 0.64736 1.00000
Al1 Al 0.36523 0.39259 0.18212 1.00000
Al2 Al 0.88869 0.87134 0.21911 1.00000
Al3 Al 0.36201 0.85229 0.23833 1.00000
Al4 Al 0.65269 0.16935 0.76808 1.00000
Al5 Al 0.11688 0.17201 0.85510 1.00000
Al6 Al 0.63414 0.62401 0.82996 1.00000
H1 H 0.97681 0.89126 0.89179 1.00000
Ru1 Ru 0.48687 0.01698 0.51696 1.00000
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