Ca(H2Rh)3
Alexandria ALEXAlex-ID: agm006528343 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C6_1614_spg1
H8Rh3 CaH3Rh Rh
2024-02-28 07:21:41.272545
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006528343).
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 agm006528343
data_agm006528343
_cell_length_a 4.81677
_cell_length_b 4.77459
_cell_length_c 5.68237
_cell_angle_alpha 75.43861
_cell_angle_beta 61.17046
_cell_angle_gamma 59.69007
_cell_volume 98.83164
_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
Ca1 Ca 0.21299 0.00515 0.62891 1.00000
H1 H 0.11133 0.48793 0.80707 1.00000
H2 H 0.49513 0.36042 0.25257 1.00000
H3 H 0.22590 0.99656 0.22216 1.00000
H4 H 0.62985 0.00258 0.80258 1.00000
H5 H 0.59650 0.51750 0.80731 1.00000
H6 H 0.85694 0.63336 0.25374 1.00000
Rh1 Rh 0.65752 0.66425 0.02237 1.00000
Rh2 Rh 0.32226 0.33512 0.02182 1.00000
Rh3 Rh 0.89158 0.99714 0.18147 1.00000
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