KSmS14
Alexandria ALEXAlex-ID: agm013190058 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC14_286_spg15
SmS2 KS12
2024-09-13 13:08:03.484727
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm013190058).
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 agm013190058
data_agm013190058
_cell_length_a 8.88145
_cell_length_b 8.88145
_cell_length_c 15.56184
_cell_angle_alpha 64.55163
_cell_angle_beta 64.55163
_cell_angle_gamma 67.57924
_cell_volume 971.29105
_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 0.28535 0.71465 0.25000 1.00000
K2 K 0.71465 0.28535 0.75000 1.00000
Sm1 Sm 0.50000 0.50000 0.50000 1.00000
Sm2 Sm 0.50000 0.50000 0.00000 1.00000
S1 S 0.05933 0.93479 0.69004 1.00000
S2 S 0.94067 0.06521 0.30996 1.00000
S3 S 0.93479 0.05933 0.19004 1.00000
S4 S 0.06521 0.94067 0.80996 1.00000
S5 S 0.76096 0.69399 0.99512 1.00000
S6 S 0.23904 0.30601 0.00488 1.00000
S7 S 0.69399 0.76096 0.49512 1.00000
S8 S 0.30601 0.23904 0.50488 1.00000
S9 S 0.66678 0.50405 0.11882 1.00000
S10 S 0.33322 0.49595 0.88118 1.00000
S11 S 0.50405 0.66678 0.61882 1.00000
S12 S 0.49595 0.33322 0.38118 1.00000
S13 S 0.50153 0.10062 0.65771 1.00000
S14 S 0.70692 0.66385 0.79077 1.00000
S15 S 0.10062 0.50153 0.15771 1.00000
S16 S 0.66385 0.70692 0.29077 1.00000
S17 S 0.49847 0.89938 0.34229 1.00000
S18 S 0.29308 0.33615 0.20923 1.00000
S19 S 0.89938 0.49847 0.84229 1.00000
S20 S 0.33615 0.29308 0.70923 1.00000
S21 S 0.83913 0.58370 0.42742 1.00000
S22 S 0.17196 0.72383 0.06116 1.00000
S23 S 0.58370 0.83913 0.92742 1.00000
S24 S 0.72383 0.17196 0.56116 1.00000
S25 S 0.16087 0.41630 0.57258 1.00000
S26 S 0.82804 0.27617 0.93884 1.00000
S27 S 0.41630 0.16087 0.07258 1.00000
S28 S 0.27617 0.82804 0.43884 1.00000
