BaNaH3Rh
Alexandria ALEXAlex-ID: agm002153302 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD3_9_spg194
Ba2H6Rh Rh Na
2018-06-13 06:58:17
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002153302).
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 agm002153302
data_agm002153302
_cell_length_a 5.93044
_cell_length_b 6.06032
_cell_length_c 6.10285
_cell_angle_alpha 86.21818
_cell_angle_beta 89.76181
_cell_angle_gamma 119.19545
_cell_volume 190.89100
_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
Na1 Na 0.00005 0.00004 0.00003 1.00000
Na2 Na 0.99998 0.00001 0.50002 1.00000
Rh1 Rh 0.62297 0.24643 0.80161 1.00000
Rh2 Rh 0.37703 0.75358 0.19837 1.00000
Ba1 Ba 0.32288 0.64541 0.73027 1.00000
Ba2 Ba 0.67711 0.35458 0.26972 1.00000
H1 H 0.88753 0.21354 0.77410 1.00000
H2 H 0.77663 0.55334 0.68792 1.00000
H3 H 0.32482 0.21097 0.76931 1.00000
H4 H 0.67516 0.78900 0.23060 1.00000
H5 H 0.22335 0.44666 0.31206 1.00000
H6 H 0.11248 0.78646 0.22598 1.00000
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