ZrSc2Rh3
Alexandria ALEXAlex-ID: agm012507136 · Space group: Cmce (#64)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_251_spg43
ZrSc5Rh6 ZrRh
2025-01-06 23:51:36
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm012507136).
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 agm012507136
data_agm012507136
_cell_length_a 5.63874
_cell_length_b 5.63874
_cell_length_c 13.73071
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 108.13558
_cell_volume 414.88545
_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
Zr1 Zr 0.87341 0.12659 0.58451 1.00000
Zr2 Zr 0.37341 0.62659 0.91549 1.00000
Zr3 Zr 0.62659 0.37341 0.08451 1.00000
Zr4 Zr 0.12659 0.87341 0.41549 1.00000
Sc1 Sc 0.87531 0.12469 0.25007 1.00000
Sc2 Sc 0.37531 0.62469 0.24993 1.00000
Sc3 Sc 0.87642 0.12358 0.91548 1.00000
Sc4 Sc 0.37642 0.62358 0.58452 1.00000
Sc5 Sc 0.62358 0.37642 0.41548 1.00000
Sc6 Sc 0.12358 0.87642 0.08452 1.00000
Sc7 Sc 0.62469 0.37531 0.75007 1.00000
Sc8 Sc 0.12469 0.87531 0.74993 1.00000
Rh1 Rh 0.62381 0.87347 0.08242 1.00000
Rh2 Rh 0.12381 0.37347 0.41758 1.00000
Rh3 Rh 0.62653 0.87619 0.41758 1.00000
Rh4 Rh 0.12653 0.37619 0.08242 1.00000
Rh5 Rh 0.62445 0.87555 0.75000 1.00000
Rh6 Rh 0.12445 0.37555 0.75000 1.00000
Rh7 Rh 0.87555 0.62445 0.25000 1.00000
Rh8 Rh 0.37555 0.12445 0.25000 1.00000
Rh9 Rh 0.87347 0.62381 0.91758 1.00000
Rh10 Rh 0.37347 0.12381 0.58242 1.00000
Rh11 Rh 0.87619 0.62653 0.58242 1.00000
Rh12 Rh 0.37619 0.12653 0.91758 1.00000
