BaH6Ru
Alexandria ALEXAlex-ID: agm076101243 · Space group: Pm (#6)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC6_533_spg38
H8Ru3 Ba2H6Ru H2
2025-06-26 11:53:22
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm076101243).
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 agm076101243
data_agm076101243
_cell_length_a 5.19181
_cell_length_b 5.58285
_cell_length_c 3.68240
_cell_angle_alpha 89.99561
_cell_angle_beta 90.05148
_cell_angle_gamma 119.83864
_cell_volume 92.58492
_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 0.20925 0.05479 0.90630 1.00000
H1 H 0.15214 0.38981 0.40611 1.00000
H2 H 0.84059 0.81142 0.40622 1.00000
H3 H 0.48156 0.67858 0.90626 1.00000
H4 H 0.56762 0.42926 0.40619 1.00000
H5 H 0.60374 0.01807 0.40655 1.00000
H6 H 0.16899 0.69245 0.40611 1.00000
Ru1 Ru 0.47611 0.67562 0.40626 1.00000
Get direct link