ThTi(AlH4)2
Alexandria ALEXAlex-ID: agm007227302 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_307_spg12
TiAl3 Th4H15 TiH2 AlH3
2024-01-28 09:29:28.036945
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007227302).
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 agm007227302
data_agm007227302
_cell_length_a 3.98495
_cell_length_b 4.51245
_cell_length_c 6.65505
_cell_angle_alpha 90.42944
_cell_angle_beta 89.98806
_cell_angle_gamma 64.08210
_cell_volume 107.63024
_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
Th1 Th 0.00000 0.00000 0.50000 1.00000
Ti1 Ti 0.00000 0.00000 0.00000 1.00000
Al1 Al 0.30212 0.39942 0.84599 1.00000
Al2 Al 0.69788 0.60058 0.15401 1.00000
H1 H 0.15303 0.69556 0.20678 1.00000
H2 H 0.35163 0.79789 0.78281 1.00000
H3 H 0.14668 0.20499 0.21696 1.00000
H4 H 0.84697 0.30444 0.79322 1.00000
H5 H 0.64837 0.20211 0.21719 1.00000
H6 H 0.85332 0.79501 0.78304 1.00000
H7 H 0.67577 0.64723 0.43020 1.00000
H8 H 0.32423 0.35277 0.56980 1.00000
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