TiAl5H7
Alexandria ALEXAlex-ID: agm007341891 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5C7_307_spg1
TiAl3 AlH3 TiH2
2024-02-08 20:26:48
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007341891).
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 agm007341891
data_agm007341891
_cell_length_a 2.97889
_cell_length_b 5.18364
_cell_length_c 17.75140
_cell_angle_alpha 95.00639
_cell_angle_beta 92.05125
_cell_angle_gamma 88.84739
_cell_volume 272.84782
_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 0.28691 0.99867 0.73587 1.00000
Ti2 Ti 0.68773 0.93332 0.25737 1.00000
Al1 Al 0.82392 0.83063 0.97234 1.00000
Al2 Al 0.14597 0.74994 0.11801 1.00000
Al3 Al 0.80568 0.23643 0.85544 1.00000
Al4 Al 0.76826 0.48767 0.72357 1.00000
Al5 Al 0.71274 0.41282 0.34831 1.00000
Al6 Al 0.22987 0.44999 0.47378 1.00000
Al7 Al 0.75876 0.79453 0.60883 1.00000
Al8 Al 0.71714 0.00078 0.43468 1.00000
Al9 Al 0.19217 0.42847 0.22434 1.00000
Al10 Al 0.28742 0.65768 0.85151 1.00000
H1 H 0.26309 0.30005 0.68245 1.00000
H2 H 0.65186 0.90837 0.15021 1.00000
H3 H 0.78829 0.16249 0.94805 1.00000
H4 H 0.14100 0.98441 0.05450 1.00000
H5 H 0.22051 0.78984 0.44433 1.00000
H6 H 0.73605 0.98123 0.53388 1.00000
H7 H 0.31694 0.01039 0.84243 1.00000
H8 H 0.16864 0.06607 0.20494 1.00000
H9 H 0.19715 0.97629 0.31734 1.00000
H10 H 0.23841 0.57238 0.56998 1.00000
H11 H 0.70520 0.62166 0.04645 1.00000
H12 H 0.20953 0.41751 0.12469 1.00000
H13 H 0.71101 0.76027 0.34615 1.00000
H14 H 0.25800 0.98292 0.63053 1.00000
