Y2ScP3
Alexandria ALEXAlex-ID: agm017661023 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_359_spg14
ScP YP
2025-04-14 05:48:40
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017661023).
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 agm017661023
data_agm017661023
_cell_length_a 5.57521
_cell_length_b 7.85060
_cell_length_c 11.81211
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 517.00086
_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
Y1 Y 0.25000 0.37451 0.74695 1.00000
Y2 Y 0.25000 0.87451 0.75305 1.00000
Y3 Y 0.25000 0.37242 0.41714 1.00000
Y4 Y 0.25000 0.87242 0.08286 1.00000
Y5 Y 0.75000 0.12758 0.91714 1.00000
Y6 Y 0.75000 0.62758 0.58286 1.00000
Y7 Y 0.75000 0.12549 0.24695 1.00000
Y8 Y 0.75000 0.62549 0.25305 1.00000
Sc1 Sc 0.25000 0.37688 0.08445 1.00000
Sc2 Sc 0.25000 0.87688 0.41555 1.00000
Sc3 Sc 0.75000 0.12312 0.58445 1.00000
Sc4 Sc 0.75000 0.62312 0.91555 1.00000
P1 P 0.25000 0.11597 0.57984 1.00000
P2 P 0.25000 0.61597 0.92016 1.00000
P3 P 0.25000 0.13347 0.92141 1.00000
P4 P 0.25000 0.63347 0.57859 1.00000
P5 P 0.25000 0.12498 0.24857 1.00000
P6 P 0.25000 0.62498 0.25143 1.00000
P7 P 0.75000 0.37502 0.74857 1.00000
P8 P 0.75000 0.87502 0.75143 1.00000
P9 P 0.75000 0.36653 0.42141 1.00000
P10 P 0.75000 0.86653 0.07859 1.00000
P11 P 0.75000 0.38403 0.07984 1.00000
P12 P 0.75000 0.88403 0.42016 1.00000
