NaSc(US3)2
Alexandria ALEXAlex-ID: agm004959623 · Space group: R3 (#146)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_266_spg146
NaScS2 US2
2022-07-27 10:30:52.603783
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004959623).
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 agm004959623
data_agm004959623
_cell_length_a 6.79618
_cell_length_b 6.79615
_cell_length_c 7.32879
_cell_angle_alpha 62.37568
_cell_angle_beta 62.37482
_cell_angle_gamma 59.99899
_cell_volume 247.59074
_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
Na1 Na 0.80268 0.80268 0.59200 1.00000
Sc1 Sc 0.32377 0.32379 0.02866 1.00000
U1 U 0.51620 0.51620 0.45139 1.00000
U2 U 0.00614 0.00614 0.98157 1.00000
S1 S 0.59422 0.23407 0.23723 1.00000
S2 S 0.23408 0.93448 0.23721 1.00000
S3 S 0.93449 0.59422 0.23725 1.00000
S4 S 0.37439 0.72727 0.74997 1.00000
S5 S 0.72727 0.14835 0.74997 1.00000
S6 S 0.14836 0.37440 0.74996 1.00000
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