BaIn(H3Rh)2
Alexandria ALEXAlex-ID: agm007467775 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_120_spg15
Ba(H3Rh)2 Ba3(H6Rh)2 In(H4Rh)2 InRh
2024-03-26 07:01:09.139030
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007467775).
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 agm007467775
data_agm007467775
_cell_length_a 7.16920
_cell_length_b 7.16920
_cell_length_c 7.02770
_cell_angle_alpha 69.76808
_cell_angle_beta 69.76808
_cell_angle_gamma 106.16421
_cell_volume 283.66186
_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 0.86534 0.13466 0.25000 1.00000
Ba2 Ba 0.13466 0.86534 0.75000 1.00000
In1 In 0.35949 0.64051 0.25000 1.00000
In2 In 0.64051 0.35949 0.75000 1.00000
H1 H 0.48941 0.14249 0.25838 1.00000
H2 H 0.85751 0.51059 0.24162 1.00000
H3 H 0.51059 0.85751 0.74162 1.00000
H4 H 0.14249 0.48941 0.75838 1.00000
H5 H 0.94452 0.13411 0.57865 1.00000
H6 H 0.86589 0.05548 0.92135 1.00000
H7 H 0.05548 0.86589 0.42135 1.00000
H8 H 0.13411 0.94452 0.07865 1.00000
H9 H 0.31780 0.27155 0.14416 1.00000
H10 H 0.72845 0.68220 0.35584 1.00000
H11 H 0.68220 0.72845 0.85584 1.00000
H12 H 0.27155 0.31780 0.64416 1.00000
Rh1 Rh 0.04555 0.32937 0.66237 1.00000
Rh2 Rh 0.67063 0.95445 0.83763 1.00000
Rh3 Rh 0.95445 0.67063 0.33763 1.00000
Rh4 Rh 0.32937 0.04555 0.16237 1.00000
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