Th3Sb2As
Alexandria ALEXAlex-ID: agm040696015 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_36_spg70
Th2SbAs ThSb
2025-02-28 10:53:57
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm040696015).
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 agm040696015
data_agm040696015
_cell_length_a 14.64372
_cell_length_b 13.95952
_cell_length_c 7.66730
_cell_angle_alpha 79.44355
_cell_angle_beta 69.57718
_cell_angle_gamma 30.97927
_cell_volume 733.87253
_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 0.66185 0.16456 0.85582 1.00000
Th2 Th 0.16456 0.66185 0.31776 1.00000
Th3 Th 0.58815 0.08544 0.39418 1.00000
Th4 Th 0.08544 0.58815 0.93224 1.00000
Th5 Th 0.47899 0.02101 0.02101 1.00000
Th6 Th 0.02101 0.47899 0.47899 1.00000
Th7 Th 0.93224 0.39418 0.08544 1.00000
Th8 Th 0.39418 0.93224 0.58815 1.00000
Th9 Th 0.31776 0.85582 0.16456 1.00000
Th10 Th 0.85582 0.31776 0.66185 1.00000
Th11 Th 0.77101 0.22899 0.22899 1.00000
Th12 Th 0.22899 0.77101 0.77101 1.00000
Sb1 Sb 0.99707 0.99707 0.50293 1.00000
Sb2 Sb 0.41927 0.41927 0.58073 1.00000
Sb3 Sb 0.83073 0.83073 0.66927 1.00000
Sb4 Sb 0.25293 0.25293 0.74707 1.00000
Sb5 Sb 0.74707 0.74707 0.25293 1.00000
Sb6 Sb 0.66927 0.66927 0.83073 1.00000
Sb7 Sb 0.58073 0.58073 0.41927 1.00000
Sb8 Sb 0.50293 0.50293 0.99707 1.00000
As1 As 0.91635 0.91635 0.08365 1.00000
As2 As 0.33365 0.33365 0.16635 1.00000
As3 As 0.16635 0.16635 0.33365 1.00000
As4 As 0.08365 0.08365 0.91635 1.00000
