Th3SbP2
Alexandria ALEXAlex-ID: agm040596038 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_36_spg70
Th2SbP ThP
2025-04-14 05:45:22
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm040596038).
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 agm040596038
data_agm040596038
_cell_length_a 14.11585
_cell_length_b 13.45483
_cell_length_c 7.39333
_cell_angle_alpha 79.44712
_cell_angle_beta 69.56197
_cell_angle_gamma 30.99092
_cell_volume 657.56271
_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 0.67070 0.17061 0.80634 1.00000
Th2 Th 0.17061 0.67070 0.35235 1.00000
Th3 Th 0.57930 0.07939 0.44366 1.00000
Th4 Th 0.07939 0.57930 0.89765 1.00000
Th5 Th 0.52408 0.97592 0.97592 1.00000
Th6 Th 0.97592 0.52408 0.52408 1.00000
Th7 Th 0.89765 0.44366 0.07939 1.00000
Th8 Th 0.44366 0.89765 0.57930 1.00000
Th9 Th 0.35235 0.80634 0.17061 1.00000
Th10 Th 0.80634 0.35235 0.67070 1.00000
Th11 Th 0.72592 0.27408 0.27408 1.00000
Th12 Th 0.27408 0.72592 0.72592 1.00000
Sb1 Sb 0.91686 0.91686 0.08314 1.00000
Sb2 Sb 0.33314 0.33314 0.16686 1.00000
Sb3 Sb 0.16686 0.16686 0.33314 1.00000
Sb4 Sb 0.08314 0.08314 0.91686 1.00000
P1 P 0.00278 0.00278 0.49722 1.00000
P2 P 0.41342 0.41342 0.58658 1.00000
P3 P 0.83658 0.83658 0.66342 1.00000
P4 P 0.24722 0.24722 0.75278 1.00000
P5 P 0.75278 0.75278 0.24722 1.00000
P6 P 0.66342 0.66342 0.83658 1.00000
P7 P 0.58658 0.58658 0.41342 1.00000
P8 P 0.49722 0.49722 0.00278 1.00000
