K2PuSbS5
Alexandria ALEXAlex-ID: agm005159548 · Space group: Cmc2_1 (#36)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D5_217_spg36
K2(PuS2)3 KS3 KSbS2
2023-01-19 13:53:34.482860
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005159548).
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 agm005159548
data_agm005159548
_cell_length_a 4.25751
_cell_length_b 8.69431
_cell_length_c 14.36467
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 104.17264
_cell_volume 515.53989
_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 0.84777 0.69553 0.80689 1.00000
K2 K 0.10177 0.20355 0.68191 1.00000
K3 K 0.15223 0.30447 0.30689 1.00000
K4 K 0.89823 0.79645 0.18191 1.00000
Pu1 Pu 0.78515 0.57031 0.52557 1.00000
Pu2 Pu 0.21485 0.42969 0.02557 1.00000
Sb1 Sb 0.51964 0.03929 0.94447 1.00000
Sb2 Sb 0.48036 0.96071 0.44447 1.00000
S1 S 0.36791 0.73581 0.99339 1.00000
S2 S 0.67830 0.35660 0.90947 1.00000
S3 S 0.48874 0.97748 0.78386 1.00000
S4 S 0.28407 0.56814 0.64033 1.00000
S5 S 0.95030 0.90060 0.53808 1.00000
S6 S 0.63209 0.26419 0.49339 1.00000
S7 S 0.32170 0.64340 0.40947 1.00000
S8 S 0.51126 0.02252 0.28386 1.00000
S9 S 0.71593 0.43186 0.14033 1.00000
S10 S 0.04970 0.09940 0.03808 1.00000
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