KBaY2CuS5
Alexandria ALEXAlex-ID: agm010884433 · Space group: Cmcm (#63)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD2E5_17_spg63
KYS2 BaYCuS3
2024-04-10 23:36:30.314450
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010884433).
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 agm010884433
data_agm010884433
_cell_length_a 7.57993
_cell_length_b 7.57993
_cell_length_c 17.44742
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 149.10436
_cell_volume 514.73304
_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 0.51782 0.48218 0.75000 1.00000
K2 K 0.48218 0.51782 0.25000 1.00000
Ba1 Ba 0.00000 0.00000 0.50000 1.00000
Ba2 Ba 0.00000 0.00000 0.00000 1.00000
Y1 Y 0.73198 0.26802 0.10544 1.00000
Y2 Y 0.26802 0.73198 0.89456 1.00000
Y3 Y 0.26802 0.73198 0.60544 1.00000
Y4 Y 0.73198 0.26802 0.39456 1.00000
Cu1 Cu 0.78533 0.21467 0.75000 1.00000
Cu2 Cu 0.21467 0.78533 0.25000 1.00000
S1 S 0.65455 0.34545 0.54682 1.00000
S2 S 0.34545 0.65455 0.45318 1.00000
S3 S 0.34545 0.65455 0.04682 1.00000
S4 S 0.65455 0.34545 0.95318 1.00000
S5 S 0.88394 0.11606 0.64508 1.00000
S6 S 0.11606 0.88394 0.35492 1.00000
S7 S 0.11606 0.88394 0.14508 1.00000
S8 S 0.88394 0.11606 0.85492 1.00000
S9 S 0.19521 0.80479 0.75000 1.00000
S10 S 0.80479 0.19521 0.25000 1.00000
Get direct link