NaU(AlH3)2
Alexandria ALEXAlex-ID: agm007455738 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_420_spg15
Na5Al3H14 NaAlH4 UH3 Al
2024-02-08 00:45:07
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007455738).
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 agm007455738
data_agm007455738
_cell_length_a 6.04838
_cell_length_b 6.04838
_cell_length_c 5.75263
_cell_angle_alpha 78.92498
_cell_angle_beta 78.92498
_cell_angle_gamma 99.72157
_cell_volume 198.00260
_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
Na1 Na 0.56305 0.43695 0.75000 1.00000
Na2 Na 0.43695 0.56305 0.25000 1.00000
U1 U 0.15029 0.84971 0.75000 1.00000
U2 U 0.84971 0.15029 0.25000 1.00000
Al1 Al 0.96711 0.66321 0.32270 1.00000
Al2 Al 0.33679 0.03289 0.17730 1.00000
Al3 Al 0.03289 0.33679 0.67730 1.00000
Al4 Al 0.66321 0.96711 0.82270 1.00000
H1 H 0.53206 0.10947 0.60467 1.00000
H2 H 0.89053 0.46794 0.89533 1.00000
H3 H 0.46794 0.89053 0.39533 1.00000
H4 H 0.10947 0.53206 0.10467 1.00000
H5 H 0.83107 0.83678 0.56817 1.00000
H6 H 0.16322 0.16893 0.93183 1.00000
H7 H 0.16893 0.16322 0.43183 1.00000
H8 H 0.83678 0.83107 0.06817 1.00000
H9 H 0.45263 0.72648 0.84775 1.00000
H10 H 0.27352 0.54737 0.65225 1.00000
H11 H 0.54737 0.27352 0.15225 1.00000
H12 H 0.72648 0.45263 0.34775 1.00000
Get direct link