SmY3(ThAs3)2
Alexandria ALEXAlex-ID: agm033659084 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6_201_spg12
Sm2ThAs3 SmTh4As5 Y3ThAs4
2025-01-20 11:43:20
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm033659084).
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 agm033659084
data_agm033659084
_cell_length_a 9.35369
_cell_length_b 9.35369
_cell_length_c 8.34337
_cell_angle_alpha 77.15660
_cell_angle_beta 102.84340
_cell_angle_gamma 154.05494
_cell_volume 310.94997
_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
Sm1 Sm 0.50000 0.50000 0.50000 1.00000
Y1 Y 0.50000 0.50000 0.00000 1.00000
Y2 Y 0.83322 0.16678 0.16545 1.00000
Y3 Y 0.16678 0.83322 0.83455 1.00000
Th1 Th 0.16485 0.83515 0.32956 1.00000
Th2 Th 0.83515 0.16485 0.67044 1.00000
As1 As 0.33305 0.66695 0.41264 1.00000
As2 As 0.33360 0.66640 0.92207 1.00000
As3 As 0.66695 0.33305 0.58736 1.00000
As4 As 0.00198 0.99802 0.75486 1.00000
As5 As 0.99802 0.00198 0.24514 1.00000
As6 As 0.66640 0.33360 0.07793 1.00000
Get direct link