CaRh3C
Alexandria ALEXAlex-ID: agm003049983 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_1515_spg1
C CaRh2 Rh
2016-03-09 15:39:22
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003049983).
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 agm003049983
data_agm003049983
_cell_length_a 5.72382
_cell_length_b 5.43472
_cell_length_c 5.77910
_cell_angle_alpha 84.55522
_cell_angle_beta 103.83108
_cell_angle_gamma 120.32393
_cell_volume 150.60594
_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
C1 C 0.82103 0.36514 0.69481 1.00000
C2 C 0.36013 0.24196 0.08991 1.00000
Rh1 Rh 0.62034 0.94826 0.61808 1.00000
Rh2 Rh 0.62730 0.48966 0.88652 1.00000
Rh3 Rh 0.12188 0.86474 0.19133 1.00000
Rh4 Rh 0.57824 0.44133 0.39841 1.00000
Rh5 Rh 0.11055 0.46196 0.50670 1.00000
Rh6 Rh 0.11603 0.41208 0.00550 1.00000
Ca1 Ca 0.64994 0.96898 0.13964 1.00000
Ca2 Ca 0.12679 0.94732 0.67988 1.00000
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