ScPRu
Alexandria ALEXAlex-ID: agm017644596 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC_9347_spg11
ScPRu
2024-08-04 17:59:29.815569
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017644596).
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 agm017644596
data_agm017644596
_cell_length_a 3.81236
_cell_length_b 6.46052
_cell_length_c 11.16056
_cell_angle_alpha 89.03743
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 274.84393
_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
Sc1 Sc 0.25000 0.47435 0.62211 1.00000
Sc2 Sc 0.75000 0.01362 0.29218 1.00000
Sc3 Sc 0.25000 0.98638 0.70782 1.00000
Sc4 Sc 0.25000 0.34396 0.91849 1.00000
Sc5 Sc 0.75000 0.52565 0.37789 1.00000
Sc6 Sc 0.75000 0.65604 0.08151 1.00000
P1 P 0.75000 0.22768 0.09053 1.00000
P2 P 0.25000 0.72484 0.25270 1.00000
P3 P 0.25000 0.21791 0.41729 1.00000
P4 P 0.25000 0.77232 0.90947 1.00000
P5 P 0.75000 0.78209 0.58271 1.00000
P6 P 0.75000 0.27516 0.74730 1.00000
Ru1 Ru 0.75000 0.02155 0.91135 1.00000
Ru2 Ru 0.75000 0.15890 0.53561 1.00000
Ru3 Ru 0.25000 0.35210 0.20428 1.00000
Ru4 Ru 0.25000 0.84110 0.46439 1.00000
Ru5 Ru 0.75000 0.64790 0.79572 1.00000
Ru6 Ru 0.25000 0.97845 0.08865 1.00000
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