BaLi(H4Au)2
Alexandria ALEXAlex-ID: agm007205491 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_14_spg1
LiH9 LiH2Au Ba2(H2Au)3 LiH
2025-05-28 03:51:11
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007205491).
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 agm007205491
data_agm007205491
_cell_length_a 5.13916
_cell_length_b 5.56855
_cell_length_c 6.82942
_cell_angle_alpha 81.58652
_cell_angle_beta 117.90405
_cell_angle_gamma 121.74905
_cell_volume 145.56831
_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
Ba1 Ba 0.02338 0.51427 0.51081 1.00000
Li1 Li 0.93346 0.89248 0.95825 1.00000
H1 H 0.14509 0.05582 0.59011 1.00000
H2 H 0.65620 0.55382 0.70549 1.00000
H3 H 0.94528 0.99004 0.46382 1.00000
H4 H 0.73599 0.09586 0.73640 1.00000
H5 H 0.33591 0.95280 0.28760 1.00000
H6 H 0.43405 0.26437 0.99366 1.00000
H7 H 0.63627 0.66708 0.11855 1.00000
H8 H 0.06180 0.46919 0.08415 1.00000
Au1 Au 0.61517 0.23579 0.85978 1.00000
Au2 Au 0.47739 0.80847 0.19138 1.00000
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