RbAlH4
Alexandria ALEXAlex-ID: agm077630702 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_92_spg11
RbAlH4
2025-01-09 14:56:01
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm077630702).
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
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# CIF generated by HEAS from Alexandria entry agm077630702
data_agm077630702
_cell_length_a 7.52965
_cell_length_b 7.52965
_cell_length_c 7.50226
_cell_angle_alpha 76.28505
_cell_angle_beta 103.71495
_cell_angle_gamma 40.78739
_cell_volume 203.63118
_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
Rb1 Rb 0.87712 0.87712 0.25000 1.00000
Rb2 Rb 0.12288 0.12288 0.75000 1.00000
Al1 Al 0.86337 0.86337 0.75000 1.00000
Al2 Al 0.13663 0.13663 0.25000 1.00000
H1 H 0.68006 0.18322 0.50965 1.00000
H2 H 0.31994 0.81678 0.49035 1.00000
H3 H 0.18322 0.68006 0.99035 1.00000
H4 H 0.81678 0.31994 0.00965 1.00000
H5 H 0.56345 0.03567 0.77107 1.00000
H6 H 0.43655 0.96433 0.22893 1.00000
H7 H 0.03567 0.56345 0.72893 1.00000
H8 H 0.96433 0.43655 0.27107 1.00000
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