Ba6SbH5
Alexandria ALEXAlex-ID: agm003676741 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5C6_30_spg12
Ba2SbH Ba BaH2
2022-04-09 21:32:51.552028
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003676741).
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
Loading 3D structure…
# CIF generated by HEAS from Alexandria entry agm003676741
data_agm003676741
_cell_length_a 7.52848
_cell_length_b 7.64022
_cell_length_c 7.50313
_cell_angle_alpha 59.39377
_cell_angle_beta 79.82328
_cell_angle_gamma 69.69428
_cell_volume 348.36623
_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 0.73980 0.09647 0.37404 1.00000
Ba2 Ba 0.26020 0.52949 0.37404 1.00000
Ba3 Ba 0.28162 0.26686 1.00000 1.00000
Ba4 Ba 0.71838 0.73314 0.00000 1.00000
Ba5 Ba 0.73980 0.47051 0.62596 1.00000
Ba6 Ba 0.26020 0.90353 0.62596 1.00000
Sb1 Sb 0.00000 0.00000 0.00000 1.00000
H1 H 0.50000 0.15027 0.69945 1.00000
H2 H 0.00000 0.33800 0.32400 1.00000
H3 H 0.50000 0.50000 0.00000 1.00000
H4 H 1.00000 0.66200 0.67600 1.00000
H5 H 0.50000 0.84973 0.30055 1.00000
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