K5Na3(ScS4)2
Alexandria ALEXAlex-ID: agm009486500 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C5D8_8_spg15
KS KScS2 Na2S KNaS
2024-06-24 11:29:12.073418
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009486500).
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 agm009486500
data_agm009486500
_cell_length_a 10.41815
_cell_length_b 10.41815
_cell_length_c 11.49406
_cell_angle_alpha 65.72371
_cell_angle_beta 65.72371
_cell_angle_gamma 65.26579
_cell_volume 988.88063
_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
K1 K 0.39411 0.40104 0.47405 1.00000
K2 K 0.05204 0.94796 0.75000 1.00000
K3 K 0.94235 0.43256 0.21878 1.00000
K4 K 0.05765 0.56744 0.78122 1.00000
K5 K 0.60589 0.59896 0.52595 1.00000
K6 K 0.94796 0.05204 0.25000 1.00000
K7 K 0.43256 0.94235 0.71878 1.00000
K8 K 0.56744 0.05765 0.28122 1.00000
K9 K 0.40104 0.39411 0.97405 1.00000
K10 K 0.59896 0.60589 0.02595 1.00000
Na1 Na 0.82693 0.82498 0.55714 1.00000
Na2 Na 0.17502 0.17307 0.94286 1.00000
Na3 Na 0.82498 0.82693 0.05714 1.00000
Na4 Na 0.00000 0.50000 0.50000 1.00000
Na5 Na 0.50000 0.00000 0.00000 1.00000
Na6 Na 0.17307 0.17502 0.44286 1.00000
Sc1 Sc 0.31913 0.85499 0.31587 1.00000
Sc2 Sc 0.68087 0.14501 0.68413 1.00000
Sc3 Sc 0.85499 0.31913 0.81587 1.00000
Sc4 Sc 0.14501 0.68087 0.18413 1.00000
S1 S 0.27030 0.41524 0.26816 1.00000
S2 S 0.71940 0.12951 0.92764 1.00000
S3 S 0.72970 0.58476 0.73184 1.00000
S4 S 0.87609 0.75208 0.31009 1.00000
S5 S 0.66850 0.11697 0.48673 1.00000
S6 S 0.58476 0.72970 0.23184 1.00000
S7 S 0.12391 0.24792 0.68991 1.00000
S8 S 0.87049 0.28060 0.57236 1.00000
S9 S 0.88303 0.33150 0.01327 1.00000
S10 S 0.11697 0.66850 0.98673 1.00000
S11 S 0.75208 0.87609 0.81009 1.00000
S12 S 0.24792 0.12391 0.18991 1.00000
S13 S 0.28060 0.87049 0.07236 1.00000
S14 S 0.12951 0.71940 0.42764 1.00000
S15 S 0.41524 0.27030 0.76816 1.00000
S16 S 0.33150 0.88303 0.51327 1.00000
