Li2HfBeH8
Alexandria ALEXAlex-ID: agm094973577 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_47_spg12
LiH9 Hf4H15 Li2BeH4 BeH2
2025-05-28 05:03:42
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm094973577).
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 agm094973577
data_agm094973577
_cell_length_a 5.48553
_cell_length_b 3.72406
_cell_length_c 5.16051
_cell_angle_alpha 105.91854
_cell_angle_beta 74.62605
_cell_angle_gamma 109.81776
_cell_volume 93.63231
_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
Li1 Li 0.60059 0.33823 0.25100 1.00000
Li2 Li 0.39062 0.90099 0.74938 1.00000
Hf1 Hf 0.00050 0.05459 0.49130 1.00000
Be1 Be 0.00228 0.14839 0.99941 1.00000
H1 H 0.67166 0.68434 0.56964 1.00000
H2 H 0.99608 0.51377 0.28893 1.00000
H3 H 0.00241 0.77941 0.75530 1.00000
H4 H 0.22896 0.12528 0.12105 1.00000
H5 H 0.20841 0.37869 0.77947 1.00000
H6 H 0.78664 0.92147 0.20276 1.00000
H7 H 0.78276 0.20358 0.86669 1.00000
H8 H 0.32910 0.95124 0.42507 1.00000
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