Li2BH6Au
Alexandria ALEXAlex-ID: agm098350197 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_696_spg1
LiH2Au LiBH4
2025-04-28 17:40:54
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm098350197).
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 agm098350197
data_agm098350197
_cell_length_a 4.77147
_cell_length_b 4.49089
_cell_length_c 5.50356
_cell_angle_alpha 91.91719
_cell_angle_beta 86.34219
_cell_angle_gamma 106.80287
_cell_volume 112.65213
_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 0.22613 0.67525 0.13358 1.00000
Li2 Li 0.63769 0.21820 0.64793 1.00000
B1 B 0.19419 0.18506 0.91222 1.00000
H1 H 0.35900 0.42713 0.82340 1.00000
H2 H 0.94372 0.51340 0.42114 1.00000
H3 H 0.28888 0.96492 0.84811 1.00000
H4 H 0.49826 0.94569 0.35606 1.00000
H5 H 0.94824 0.13478 0.83690 1.00000
H6 H 0.18240 0.20693 0.13521 1.00000
Au1 Au 0.72150 0.72864 0.38545 1.00000
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