YThSc3
Alexandria ALEXAlex-ID: agm005756602 · Space group: Cmmm (#65)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_5325_spg11
Y2Th3 Y2Th Sc
2023-07-08 03:41:02.538940
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005756602).
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
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# CIF generated by HEAS from Alexandria entry agm005756602
data_agm005756602
_cell_length_a 3.42159
_cell_length_b 7.92383
_cell_length_c 11.59966
_cell_angle_alpha 86.35684
_cell_angle_beta 72.88405
_cell_angle_gamma 77.53138
_cell_volume 293.47360
_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 0.35986 0.28027 0.50000 1.00000
Y2 Y 0.64014 0.71973 0.50000 1.00000
Th1 Th 0.14384 0.71233 0.00000 1.00000
Th2 Th 0.85616 0.28767 1.00000 1.00000
Sc1 Sc 0.76471 0.00000 0.23937 1.00000
Sc2 Sc 0.23529 1.00000 0.76063 1.00000
Sc3 Sc 0.08321 0.33948 0.24843 1.00000
Sc4 Sc 0.57731 0.33948 0.75157 1.00000
Sc5 Sc 0.91679 0.66052 0.75157 1.00000
Sc6 Sc 0.42269 0.66052 0.24843 1.00000
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