K2UBiS5
Alexandria ALEXAlex-ID: agm005159919 · Space group: Cmc2_1 (#36)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D5_220_spg36
KUS3 KBiS2
2023-01-19 13:53:40.578762
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005159919).
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 agm005159919
data_agm005159919
_cell_length_a 4.20312
_cell_length_b 8.87846
_cell_length_c 14.99660
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 103.69205
_cell_volume 543.72887
_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 0.85659 0.71318 0.79885 1.00000
K2 K 0.08660 0.17320 0.66545 1.00000
K3 K 0.14341 0.28682 0.29885 1.00000
K4 K 0.91340 0.82680 0.16545 1.00000
U1 U 0.77622 0.55244 0.52925 1.00000
U2 U 0.22378 0.44756 0.02925 1.00000
Bi1 Bi 0.53356 0.06711 0.94153 1.00000
Bi2 Bi 0.46644 0.93289 0.44153 1.00000
S1 S 0.36596 0.73191 0.99302 1.00000
S2 S 0.69546 0.39091 0.91696 1.00000
S3 S 0.49538 0.99076 0.78046 1.00000
S4 S 0.26703 0.53405 0.63909 1.00000
S5 S 0.92484 0.84968 0.55936 1.00000
S6 S 0.63404 0.26809 0.49302 1.00000
S7 S 0.30454 0.60909 0.41696 1.00000
S8 S 0.50462 0.00924 0.28046 1.00000
S9 S 0.73297 0.46595 0.13909 1.00000
S10 S 0.07516 0.15032 0.05936 1.00000
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