BaCaRh
Alexandria ALEXAlex-ID: agm005672746 · Space group: Immm (#71)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC_7802_spg2
Ba6Rh Ca5Rh2 CaRh2
2023-06-17 02:11:57.319657
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005672746).
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 agm005672746
data_agm005672746
_cell_length_a 4.16082
_cell_length_b 7.19614
_cell_length_c 7.82559
_cell_angle_alpha 117.37310
_cell_angle_beta 105.41731
_cell_angle_gamma 89.99999
_cell_volume 198.53411
_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 0.72353 0.72353 0.44706 1.00000
Ba2 Ba 0.27647 0.27647 0.55294 1.00000
Ca1 Ca 1.00000 0.77567 1.00000 1.00000
Ca2 Ca 0.00000 0.22433 0.00000 1.00000
Rh1 Rh 0.60381 0.10381 0.20761 1.00000
Rh2 Rh 0.39619 0.89619 0.79239 1.00000
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