K3Sm2ErS6
Alexandria ALEXAlex-ID: agm035286752 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6_598_spg1
KSmS2 KErS2
2025-01-16 07:42:43
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm035286752).
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 agm035286752
data_agm035286752
_cell_length_a 9.68299
_cell_length_b 9.68299
_cell_length_c 8.77585
_cell_angle_alpha 71.84374
_cell_angle_beta 108.15626
_cell_angle_gamma 155.55967
_cell_volume 322.67310
_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 0.50000 0.50000 0.50000 1.00000
K2 K 0.83294 0.16706 0.16596 1.00000
K3 K 0.16706 0.83294 0.83404 1.00000
Sm1 Sm 0.83470 0.16530 0.66859 1.00000
Sm2 Sm 0.16530 0.83470 0.33141 1.00000
Er1 Er 0.50000 0.50000 0.00000 1.00000
S1 S 0.34639 0.65361 0.89594 1.00000
S2 S 0.67641 0.32359 0.55953 1.00000
S3 S 0.65361 0.34639 0.10406 1.00000
S4 S 0.00820 0.99180 0.21737 1.00000
S5 S 0.99180 0.00820 0.78263 1.00000
S6 S 0.32359 0.67641 0.44047 1.00000
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