Dy4ThSc2
Alexandria ALEXAlex-ID: agm005878092 · Space group: P4/mmm (#123)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C4_3077_spg123
Dy2Th Dy Sc
2023-10-15 21:16:16
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005878092).
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 agm005878092
data_agm005878092
_cell_length_a 6.96482
_cell_length_b 11.07390
_cell_length_c 11.07390
_cell_angle_alpha 89.99001
_cell_angle_beta 90.00002
_cell_angle_gamma 89.99998
_cell_volume 854.10494
_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
Dy1 Dy 0.24956 0.28137 0.50000 1.00000
Dy2 Dy 0.74956 0.28121 0.49997 1.00000
Dy3 Dy 0.24956 0.00003 0.21879 1.00000
Dy4 Dy 0.74956 1.00000 0.78137 1.00000
Dy5 Dy 0.74956 0.00000 0.21863 1.00000
Dy6 Dy 0.24956 0.99997 0.78121 1.00000
Dy7 Dy 0.74956 0.71879 0.50003 1.00000
Dy8 Dy 0.24956 0.71863 0.50000 1.00000
Dy9 Dy 0.25044 0.78137 1.00000 1.00000
Dy10 Dy 0.75044 0.78121 0.99997 1.00000
Dy11 Dy 0.25044 0.50003 0.71879 1.00000
Dy12 Dy 0.75044 0.50000 0.28137 1.00000
Dy13 Dy 0.75044 0.50000 0.71863 1.00000
Dy14 Dy 0.25044 0.49997 0.28121 1.00000
Dy15 Dy 0.75044 0.21879 0.00003 1.00000
Dy16 Dy 0.25044 0.21863 0.00000 1.00000
Th1 Th 0.49860 1.00000 0.50000 1.00000
Th2 Th 0.99860 1.00000 0.50000 1.00000
Th3 Th 0.50140 0.50000 1.00000 1.00000
Th4 Th 0.00140 0.50000 1.00000 1.00000
Sc1 Sc 0.50000 0.24999 0.24999 1.00000
Sc2 Sc 0.00000 0.24999 0.75001 1.00000
Sc3 Sc 1.00000 0.75001 0.24999 1.00000
Sc4 Sc 0.50000 0.75001 0.75001 1.00000
Sc5 Sc 0.50000 0.74999 0.25001 1.00000
Sc6 Sc 0.00000 0.74999 0.74999 1.00000
Sc7 Sc 0.50000 0.25001 0.74999 1.00000
Sc8 Sc 1.00000 0.25001 0.25001 1.00000
