Sc2UP3
Alexandria ALEXAlex-ID: agm034831861 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_2914_spg15
Sc5UP6 ScUP2
2025-04-15 08:03:02
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm034831861).
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 agm034831861
data_agm034831861
_cell_length_a 12.64750
_cell_length_b 12.05780
_cell_length_c 6.61650
_cell_angle_alpha 79.45194
_cell_angle_beta 69.59695
_cell_angle_gamma 30.95111
_cell_volume 472.11659
_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 0.00023 0.00023 0.49977 1.00000
Sc2 Sc 0.41695 0.41695 0.58305 1.00000
Sc3 Sc 0.83305 0.83305 0.66695 1.00000
Sc4 Sc 0.24977 0.24977 0.75023 1.00000
Sc5 Sc 0.75023 0.75023 0.24977 1.00000
Sc6 Sc 0.66695 0.66695 0.83305 1.00000
Sc7 Sc 0.58305 0.58305 0.41695 1.00000
Sc8 Sc 0.49977 0.49977 0.00023 1.00000
U1 U 0.91667 0.91667 0.08333 1.00000
U2 U 0.33333 0.33333 0.16667 1.00000
U3 U 0.16667 0.16667 0.33333 1.00000
U4 U 0.08333 0.08333 0.91667 1.00000
P1 P 0.66817 0.16691 0.82572 1.00000
P2 P 0.16691 0.66817 0.33921 1.00000
P3 P 0.58183 0.08309 0.42428 1.00000
P4 P 0.08309 0.58183 0.91079 1.00000
P5 P 0.50677 0.99323 0.99323 1.00000
P6 P 0.99323 0.50677 0.50677 1.00000
P7 P 0.91079 0.42428 0.08309 1.00000
P8 P 0.42428 0.91079 0.58183 1.00000
P9 P 0.33921 0.82572 0.16691 1.00000
P10 P 0.82572 0.33921 0.66817 1.00000
P11 P 0.74323 0.25677 0.25677 1.00000
P12 P 0.25677 0.74323 0.74323 1.00000
