BaSiH6
Alexandria ALEXAlex-ID: agm080271159 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC6_1814_spg8
BaSiH6
2025-06-26 23:15:55
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm080271159).
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 agm080271159
data_agm080271159
_cell_length_a 6.66432
_cell_length_b 4.41023
_cell_length_c 4.57973
_cell_angle_alpha 66.85971
_cell_angle_beta 55.57427
_cell_angle_gamma 68.56906
_cell_volume 100.26002
_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 0.36105 0.48200 0.40140 1.00000
Si1 Si 0.97269 0.94450 0.05656 1.00000
H1 H 0.32165 0.13054 0.06446 1.00000
H2 H 0.71640 0.91623 0.14936 1.00000
H3 H 0.63015 0.34096 0.73693 1.00000
H4 H 0.68460 0.50160 0.63123 1.00000
H5 H 0.90811 0.85593 0.45583 1.00000
H6 H 0.90535 0.32824 0.00423 1.00000
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