Ca5Sc3(P3Rh4)4
Alexandria ALEXAlex-ID: agm017402951 · Space group: P-62m (#189)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A3B5C12D16_0_spg189
CaPRh Ca10P19Rh28 ScPRh
2025-02-02 23:45:29
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017402951).
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 agm017402951
data_agm017402951
_cell_length_a 12.83307
_cell_length_b 12.83307
_cell_length_c 3.96635
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 565.69511
_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 0.81500 0.81500 0.50000 1.00000
Ca2 Ca 0.00000 0.18500 0.50000 1.00000
Ca3 Ca 0.18500 0.00000 0.50000 1.00000
Ca4 Ca 0.33333 0.66667 0.00000 1.00000
Ca5 Ca 0.66667 0.33333 0.00000 1.00000
Sc1 Sc 0.44162 0.44162 0.00000 1.00000
Sc2 Sc 0.00000 0.55838 0.00000 1.00000
Sc3 Sc 0.55838 0.00000 0.00000 1.00000
P1 P 0.17934 0.17934 0.00000 1.00000
P2 P 0.00000 0.82066 0.00000 1.00000
P3 P 0.82066 0.00000 0.00000 1.00000
P4 P 0.51810 0.82858 0.50000 1.00000
P5 P 0.31049 0.48190 0.50000 1.00000
P6 P 0.17142 0.68951 0.50000 1.00000
P7 P 0.48190 0.31049 0.50000 1.00000
P8 P 0.68951 0.17142 0.50000 1.00000
P9 P 0.82858 0.51810 0.50000 1.00000
P10 P 0.64057 0.64057 0.00000 1.00000
P11 P 0.00000 0.35943 0.00000 1.00000
P12 P 0.35943 0.00000 0.00000 1.00000
Rh1 Rh 0.27878 0.27878 0.50000 1.00000
Rh2 Rh 0.00000 0.72122 0.50000 1.00000
Rh3 Rh 0.72122 0.00000 0.50000 1.00000
Rh4 Rh 0.62566 0.82070 0.00000 1.00000
Rh5 Rh 0.19505 0.37434 0.00000 1.00000
Rh6 Rh 0.17930 0.80495 0.00000 1.00000
Rh7 Rh 0.37434 0.19505 0.00000 1.00000
Rh8 Rh 0.80495 0.17930 0.00000 1.00000
Rh9 Rh 0.82070 0.62566 0.00000 1.00000
Rh10 Rh 0.51333 0.64120 0.50000 1.00000
Rh11 Rh 0.12787 0.48667 0.50000 1.00000
Rh12 Rh 0.35880 0.87213 0.50000 1.00000
Rh13 Rh 0.48667 0.12787 0.50000 1.00000
Rh14 Rh 0.87213 0.35880 0.50000 1.00000
Rh15 Rh 0.64120 0.51333 0.50000 1.00000
Rh16 Rh 0.00000 0.00000 0.00000 1.00000
