Th3SiAs2
Alexandria ALEXAlex-ID: agm005642696 · Space group: Immm (#71)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_4_spg71
Th4SiAs3 ThSi
2023-08-24 23:36:50.676448
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005642696).
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 agm005642696
data_agm005642696
_cell_length_a 4.25441
_cell_length_b 6.01655
_cell_length_c 7.39149
_cell_angle_alpha 114.01600
_cell_angle_beta 106.72575
_cell_angle_gamma 90.00000
_cell_volume 164.01869
_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
Th1 Th 0.83689 0.33689 0.17379 1.00000
Th2 Th 0.16311 0.66311 0.82621 1.00000
Th3 Th 0.50000 0.00000 0.50000 1.00000
Si1 Si 0.50000 0.50000 0.50000 1.00000
As1 As 0.83236 0.83236 0.16472 1.00000
As2 As 0.16764 0.16764 0.83528 1.00000
