YTh5As6
Alexandria ALEXAlex-ID: agm034783724 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5C6_53_spg71
YTh4As5 ThAs
2025-01-20 11:46:55
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm034783724).
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 agm034783724
data_agm034783724
_cell_length_a 9.46730
_cell_length_b 9.46730
_cell_length_c 8.46764
_cell_angle_alpha 77.10993
_cell_angle_beta 102.89007
_cell_angle_gamma 154.13866
_cell_volume 322.26255
_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 0.50000 0.50000 0.00000 1.00000
Th1 Th 0.50000 0.50000 0.50000 1.00000
Th2 Th 0.83309 0.16691 0.16631 1.00000
Th3 Th 0.16691 0.83309 0.83369 1.00000
Th4 Th 0.83394 0.16606 0.66738 1.00000
Th5 Th 0.16606 0.83394 0.33262 1.00000
As1 As 0.33594 0.66406 0.91829 1.00000
As2 As 0.66643 0.33357 0.58342 1.00000
As3 As 0.66406 0.33594 0.08171 1.00000
As4 As 0.99952 0.00048 0.24460 1.00000
As5 As 0.00048 0.99952 0.75540 1.00000
As6 As 0.33357 0.66643 0.41658 1.00000
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