Y12ThSc2
Alexandria ALEXAlex-ID: agm005770164 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C12_110_spg12
Y Y2Th Sc
2023-07-18 17:51:22.003491
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005770164).
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 agm005770164
data_agm005770164
_cell_length_a 6.40207
_cell_length_b 6.40207
_cell_length_c 26.37252
_cell_angle_alpha 96.39068
_cell_angle_beta 96.39069
_cell_angle_gamma 115.89030
_cell_volume 950.80202
_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 0.59780 0.57464 0.79707 1.00000
Y2 Y 0.07464 0.09780 0.79707 1.00000
Y3 Y 0.94152 0.94345 0.92923 1.00000
Y4 Y 0.38950 0.88950 0.86686 1.00000
Y5 Y 0.09442 0.94551 0.33360 1.00000
Y6 Y 0.11050 0.61050 0.13314 1.00000
Y7 Y 0.70467 0.20467 0.65383 1.00000
Y8 Y 0.44551 0.59442 0.33360 1.00000
Y9 Y 0.44345 0.44152 0.92923 1.00000
Y10 Y 0.55848 0.55655 0.07077 1.00000
Y11 Y 0.28123 0.12007 0.55345 1.00000
Y12 Y 0.79533 0.29533 0.34617 1.00000
Y13 Y 0.05449 0.90558 0.66640 1.00000
Y14 Y 0.21877 0.37993 0.44655 1.00000
Y15 Y 0.05655 0.05848 0.07077 1.00000
Y16 Y 0.87993 0.71877 0.44655 1.00000
Y17 Y 0.62007 0.78123 0.55345 1.00000
Y18 Y 0.90220 0.92536 0.20293 1.00000
Y19 Y 0.96094 0.46094 0.55504 1.00000
Y20 Y 0.40558 0.55449 0.66640 1.00000
Y21 Y 0.89654 0.39654 0.87246 1.00000
Y22 Y 0.42536 0.40220 0.20293 1.00000
Y23 Y 0.53906 0.03906 0.44496 1.00000
Y24 Y 0.60346 0.10346 0.12754 1.00000
Th1 Th 0.49677 0.99677 0.99835 1.00000
Th2 Th 0.00323 0.50323 0.00165 1.00000
Sc1 Sc 0.43870 0.93870 0.24489 1.00000
Sc2 Sc 0.95770 0.45770 0.24176 1.00000
Sc3 Sc 0.06130 0.56130 0.75511 1.00000
Sc4 Sc 0.54230 0.04230 0.75824 1.00000
