K2PuGaS5
Alexandria ALEXAlex-ID: agm005158797 · Space group: Cmc2_1 (#36)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D5_217_spg36
KS3 K2(PuS2)3 KGaS2
2023-01-19 13:52:54.279506
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005158797).
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 agm005158797
data_agm005158797
_cell_length_a 3.94726
_cell_length_b 9.38162
_cell_length_c 13.95223
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 102.14416
_cell_volume 505.11306
_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 0.87069 0.74139 0.82425 1.00000
K2 K 0.10837 0.21674 0.67817 1.00000
K3 K 0.12931 0.25861 0.32425 1.00000
K4 K 0.89163 0.78326 0.17817 1.00000
Pu1 Pu 0.79511 0.59022 0.52759 1.00000
Pu2 Pu 0.20489 0.40978 0.02759 1.00000
Ga1 Ga 0.56475 0.12951 0.92400 1.00000
Ga2 Ga 0.43525 0.87049 0.42400 1.00000
S1 S 0.33833 0.67665 0.00859 1.00000
S2 S 0.69204 0.38408 0.89556 1.00000
S3 S 0.50305 0.00610 0.79098 1.00000
S4 S 0.29389 0.58779 0.65082 1.00000
S5 S 0.94434 0.88868 0.52401 1.00000
S6 S 0.66167 0.32335 0.50859 1.00000
S7 S 0.30796 0.61592 0.39556 1.00000
S8 S 0.49695 0.99390 0.29098 1.00000
S9 S 0.70611 0.41221 0.15082 1.00000
S10 S 0.05566 0.11132 0.02401 1.00000
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