Ba2Mo(H4Rh)3
Alexandria ALEXAlex-ID: agm006571374 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D12_24_spg166
Ba(H3Rh)2 Ba3(H6Rh)2 Mo2H3
2024-02-26 10:35:23
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006571374).
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 agm006571374
data_agm006571374
_cell_length_a 6.22669
_cell_length_b 6.22669
_cell_length_c 6.22669
_cell_angle_alpha 63.90328
_cell_angle_beta 63.90328
_cell_angle_gamma 63.90328
_cell_volume 185.39542
_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 0.37799 0.37799 0.37799 1.00000
Ba2 Ba 0.62201 0.62201 0.62201 1.00000
Mo1 Mo 0.00000 0.00000 0.00000 1.00000
H1 H 0.68830 0.08386 0.68830 1.00000
H2 H 0.09894 0.64954 0.09894 1.00000
H3 H 0.64954 0.09894 0.09894 1.00000
H4 H 0.08386 0.68830 0.68830 1.00000
H5 H 0.09894 0.09894 0.64954 1.00000
H6 H 0.68830 0.68830 0.08386 1.00000
H7 H 0.31170 0.91614 0.31170 1.00000
H8 H 0.90106 0.35046 0.90106 1.00000
H9 H 0.35046 0.90106 0.90106 1.00000
H10 H 0.91614 0.31170 0.31170 1.00000
H11 H 0.90106 0.90106 0.35046 1.00000
H12 H 0.31170 0.31170 0.91614 1.00000
Rh1 Rh 0.50000 0.00000 0.00000 1.00000
Rh2 Rh 0.00000 0.00000 0.50000 1.00000
Rh3 Rh 0.00000 0.50000 0.00000 1.00000
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