ThZr(AlH4)2
Alexandria ALEXAlex-ID: agm007490972 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_37_spg148
Th4H15 ZrAl3 ZrH2 AlH3
2024-10-22 01:53:18.543863
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007490972).
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 agm007490972
data_agm007490972
_cell_length_a 4.83572
_cell_length_b 4.15920
_cell_length_c 7.03019
_cell_angle_alpha 73.40995
_cell_angle_beta 70.81017
_cell_angle_gamma 64.00268
_cell_volume 118.34931
_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 0.00000 1.00000
Zr1 Zr 0.50000 0.50000 0.50000 1.00000
Al1 Al 0.16813 0.26001 0.33370 1.00000
Al2 Al 0.83187 0.73999 0.66630 1.00000
H1 H 0.22629 0.35135 0.05798 1.00000
H2 H 0.31927 0.66874 0.24152 1.00000
H3 H 0.77371 0.64865 0.94202 1.00000
H4 H 0.15903 0.82931 0.69712 1.00000
H5 H 0.84097 0.17069 0.30288 1.00000
H6 H 0.17785 0.31249 0.71103 1.00000
H7 H 0.82215 0.68751 0.28897 1.00000
H8 H 0.68073 0.33126 0.75848 1.00000
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