Na2AlH6
Alexandria ALEXAlex-ID: agm007304580 · Space group: Immm (#71)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_324_spg12
NaAlH12 Na5Al3H14 Na3AlH6
2024-02-08 02:14:22
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007304580).
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 agm007304580
data_agm007304580
_cell_length_a 5.81840
_cell_length_b 5.81840
_cell_length_c 5.81840
_cell_angle_alpha 144.87389
_cell_angle_beta 127.60569
_cell_angle_gamma 64.65224
_cell_volume 88.69183
_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 0.33310 0.33310 0.00000 1.00000
Na2 Na 0.66690 0.66690 0.00000 1.00000
Al1 Al 0.00000 0.00000 0.00000 1.00000
H1 H 0.09752 0.87041 0.22711 1.00000
H2 H 0.35670 0.12959 0.22711 1.00000
H3 H 0.90248 0.12959 0.77289 1.00000
H4 H 0.16300 0.50000 0.66300 1.00000
H5 H 0.64330 0.87041 0.77289 1.00000
H6 H 0.83700 0.50000 0.33700 1.00000
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