TiAl3H8
Alexandria ALEXAlex-ID: agm007485965 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C8_639_spg12
TiAl3 AlH3 TiH2
2024-02-08 22:49:44
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007485965).
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 agm007485965
data_agm007485965
_cell_length_a 4.18998
_cell_length_b 5.10088
_cell_length_c 4.94827
_cell_angle_alpha 90.61412
_cell_angle_beta 106.02523
_cell_angle_gamma 108.91455
_cell_volume 95.57331
_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 0.50000 0.00000 0.50000 1.00000
Al1 Al 0.00000 0.00000 0.00000 1.00000
Al2 Al 0.33375 0.43956 0.72825 1.00000
Al3 Al 0.66625 0.56044 0.27175 1.00000
H1 H 0.73548 0.75273 0.66389 1.00000
H2 H 0.32865 0.08007 0.80025 1.00000
H3 H 0.26452 0.24727 0.33611 1.00000
H4 H 0.17515 0.69986 0.61504 1.00000
H5 H 0.82485 0.30014 0.38496 1.00000
H6 H 0.13740 0.73967 0.18018 1.00000
H7 H 0.86260 0.26033 0.81982 1.00000
H8 H 0.67135 0.91993 0.19975 1.00000
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