Th2ScS3
Alexandria ALEXAlex-ID: agm005757787 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_935_spg12
ScS ThS
2023-08-25 04:21:58.280162
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005757787).
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 agm005757787
data_agm005757787
_cell_length_a 6.75334
_cell_length_b 6.75334
_cell_length_c 6.92677
_cell_angle_alpha 99.37563
_cell_angle_beta 99.37564
_cell_angle_gamma 119.86803
_cell_volume 259.06497
_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 0.83334 0.16666 0.50000 1.00000
Th2 Th 0.33333 0.66666 0.00000 1.00000
Th3 Th 0.17308 0.82692 0.50000 1.00000
Th4 Th 0.49360 0.50640 0.50000 1.00000
Sc1 Sc 0.99988 0.00012 1.00000 1.00000
Sc2 Sc 0.66678 0.33322 1.00000 1.00000
S1 S 0.61056 0.94390 0.77747 1.00000
S2 S 0.05610 0.38943 0.22253 1.00000
S3 S 0.90577 0.59066 0.76926 1.00000
S4 S 0.25733 0.23909 0.76925 1.00000
S5 S 0.40934 0.09423 0.23074 1.00000
S6 S 0.76091 0.74267 0.23074 1.00000
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