PmTm(ScS3)2
Alexandria ALEXAlex-ID: agm004959797 · Space group: R3 (#146)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_266_spg146
Pm(TmS2)3 PmScS3 Sc2S3
2022-08-03 01:20:19.898965
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004959797).
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 agm004959797
data_agm004959797
_cell_length_a 6.73654
_cell_length_b 6.73649
_cell_length_c 7.10470
_cell_angle_alpha 61.70339
_cell_angle_beta 61.70521
_cell_angle_gamma 60.00101
_cell_volume 233.68163
_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
Pm1 Pm 0.80652 0.80648 0.58045 1.00000
Tm1 Tm 0.31457 0.31460 0.05619 1.00000
Sc1 Sc 0.51447 0.51437 0.45678 1.00000
Sc2 Sc 0.01071 0.01083 0.96773 1.00000
S1 S 0.62545 0.23703 0.24161 1.00000
S2 S 0.23703 0.89586 0.24164 1.00000
S3 S 0.89594 0.62546 0.24165 1.00000
S4 S 0.37545 0.73569 0.74303 1.00000
S5 S 0.73564 0.14577 0.74307 1.00000
S6 S 0.14583 0.37551 0.74304 1.00000
Get direct link