K2UAsS5
Alexandria ALEXAlex-ID: agm005159291 · Space group: Cmc2_1 (#36)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D5_224_spg36
KUS3 KAsS2
2023-01-19 13:53:10.803241
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005159291).
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 agm005159291
data_agm005159291
_cell_length_a 4.19257
_cell_length_b 9.19049
_cell_length_c 14.09451
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 103.18482
_cell_volume 528.77021
_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 0.86558 0.73117 0.81601 1.00000
K2 K 0.10020 0.20039 0.65526 1.00000
K3 K 0.13442 0.26883 0.31601 1.00000
K4 K 0.89980 0.79961 0.15526 1.00000
U1 U 0.79200 0.58399 0.53554 1.00000
U2 U 0.20800 0.41601 0.03554 1.00000
As1 As 0.54949 0.09898 0.92929 1.00000
As2 As 0.45051 0.90102 0.42929 1.00000
S1 S 0.34185 0.68371 0.99265 1.00000
S2 S 0.68051 0.36102 0.91044 1.00000
S3 S 0.50692 0.01385 0.78429 1.00000
S4 S 0.28174 0.56348 0.65265 1.00000
S5 S 0.93510 0.87020 0.54785 1.00000
S6 S 0.65815 0.31629 0.49265 1.00000
S7 S 0.31949 0.63898 0.41044 1.00000
S8 S 0.49308 0.98615 0.28429 1.00000
S9 S 0.71826 0.43652 0.15265 1.00000
S10 S 0.06490 0.12980 0.04785 1.00000
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