HoTh3S4
Alexandria ALEXAlex-ID: agm006018976 · Space group: P2/c (#13)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C4_13_spg13
Ho4ThS5 ThS
2023-10-06 13:00:49.376987
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006018976).
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 agm006018976
data_agm006018976
_cell_length_a 6.85970
_cell_length_b 6.93367
_cell_length_c 8.14987
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 110.26962
_cell_volume 363.62674
_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
S1 S 0.99376 0.24338 0.63161 1.00000
S2 S 0.50023 0.23909 0.88074 1.00000
S3 S 0.49376 0.24338 0.36839 1.00000
S4 S 0.00023 0.23909 0.11926 1.00000
S5 S 0.99977 0.76091 0.88074 1.00000
S6 S 0.50624 0.75662 0.63161 1.00000
S7 S 0.49977 0.76091 0.11926 1.00000
S8 S 0.00624 0.75662 0.36839 1.00000
Ho1 Ho 0.75000 0.00000 0.87596 1.00000
Ho2 Ho 0.25000 0.00000 0.12404 1.00000
Th1 Th 0.75000 0.00000 0.37506 1.00000
Th2 Th 0.25000 0.00000 0.62494 1.00000
Th3 Th 0.75000 0.50000 0.62429 1.00000
Th4 Th 0.75000 0.50000 0.12526 1.00000
Th5 Th 0.25000 0.50000 0.37571 1.00000
Th6 Th 0.25000 0.50000 0.87474 1.00000
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