RbHf(BeH4)2
Alexandria ALEXAlex-ID: agm007447691 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_303_spg148
RbBeH3 Hf4H15 HfH2 BeH2
2025-05-27 21:35:53
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007447691).
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 agm007447691
data_agm007447691
_cell_length_a 3.95876
_cell_length_b 3.95876
_cell_length_c 9.20369
_cell_angle_alpha 77.68365
_cell_angle_beta 102.31635
_cell_angle_gamma 120.01409
_cell_volume 121.04887
_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 0.50000 0.50000 0.00000 1.00000
Hf1 Hf 0.00000 0.00000 0.50000 1.00000
Be1 Be 0.72907 0.27093 0.68940 1.00000
Be2 Be 0.27093 0.72907 0.31060 1.00000
H1 H 0.78146 0.21854 0.84546 1.00000
H2 H 0.52304 0.47696 0.61387 1.00000
H3 H 0.21854 0.78146 0.15454 1.00000
H4 H 0.06610 0.47721 0.61370 1.00000
H5 H 0.93390 0.52279 0.38630 1.00000
H6 H 0.52279 0.93390 0.61370 1.00000
H7 H 0.47721 0.06610 0.38630 1.00000
H8 H 0.47696 0.52304 0.38613 1.00000
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