Y6Th2Sc
Alexandria ALEXAlex-ID: agm005689628 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_1967_spg15
Y Y2Th Sc
2023-07-09 13:14:05.330170
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005689628).
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 agm005689628
data_agm005689628
_cell_length_a 11.48965
_cell_length_b 9.74524
_cell_length_c 9.74524
_cell_angle_alpha 52.27178
_cell_angle_beta 47.98728
_cell_angle_gamma 47.98728
_cell_volume 575.19089
_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 0.49114 0.71202 0.45403 1.00000
Y2 Y 0.00886 0.54597 0.28798 1.00000
Y3 Y 0.50886 0.28798 0.54597 1.00000
Y4 Y 0.99114 0.45403 0.71202 1.00000
Y5 Y 0.03126 0.87140 0.36480 1.00000
Y6 Y 0.46874 0.63520 0.12860 1.00000
Y7 Y 0.96874 0.12860 0.63520 1.00000
Y8 Y 0.53126 0.36480 0.87140 1.00000
Y9 Y 0.21356 0.82706 0.88626 1.00000
Y10 Y 0.28644 0.11374 0.17294 1.00000
Y11 Y 0.78644 0.17294 0.11374 1.00000
Y12 Y 0.71356 0.88626 0.82706 1.00000
Th1 Th 0.13551 0.60781 0.79286 1.00000
Th2 Th 0.36449 0.20714 0.39219 1.00000
Th3 Th 0.86449 0.39219 0.20714 1.00000
Th4 Th 0.63551 0.79286 0.60781 1.00000
Sc1 Sc 0.25000 0.10173 0.89827 1.00000
Sc2 Sc 0.75000 0.89827 0.10173 1.00000
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