Ba3Si2H3
Alexandria ALEXAlex-ID: agm006378166 · Space group: Cmmm (#65)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C3_49_spg12
Ba3Si4 BaH2
2024-02-24 10:23:21
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006378166).
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 agm006378166
data_agm006378166
_cell_length_a 13.48509
_cell_length_b 13.48509
_cell_length_c 4.59906
_cell_angle_alpha 70.29550
_cell_angle_beta 70.29550
_cell_angle_gamma 16.20320
_cell_volume 219.42195
_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 0.33444 0.33444 0.83268 1.00000
Ba2 Ba 0.50000 0.50000 0.50000 1.00000
Ba3 Ba 0.66556 0.66556 0.16732 1.00000
Si1 Si 0.77701 0.77701 0.44633 1.00000
Si2 Si 0.22299 0.22299 0.55367 1.00000
H1 H 0.91773 0.91773 0.66472 1.00000
H2 H 0.08227 0.08227 0.33528 1.00000
H3 H 0.00000 0.00000 0.00000 1.00000
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