K2Pu(PS3)3
Alexandria ALEXAlex-ID: agm011648636 · Space group: P2_1/c (#14)
Basic Information
Formula
K2Pu(PS3)3
Alex-ID
agm011648636
Elements
4
Sites
60
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,548.31
ų
Cell a
10.1131
Å
Cell b
7.6715
Å
Cell c
21.6744
Å
α angle
90.00
°
β angle
112.96
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K2Pu(PS3)3
K
8.00 · 13.3%
Pu
4.00 · 6.7%
P
12.00 · 20.0%
S
36.00 · 60.0%
Energy & Stability
Energy above hull
0.0185
eV/atom
Formation energy
-1.1602
eV/atom
Corrected total energy
-349.2646
eV
Raw total energy
-325.3800
eV
Electronic Structure
Indirect band gap
0.0655
eV
Direct band gap
0.0690
eV
DOS at Fermi level
33.7956
Total magnetisation
15.8668
μB
Additional Information
Prototype ID
AB2C3D9_60_spg14
Decomposition
K2PuP2S7 KPuP2S7 P4S3 K3P4S9
Computed at
2025-01-02 00:13:26
Citation
Alexandria website
https://alexandria.icams.rub.de/
Attribution
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011648636).
Reference
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
BibTeX
@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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm011648636
data_agm011648636
_cell_length_a 10.11312
_cell_length_b 7.67147
_cell_length_c 21.67444
_cell_angle_alpha 90.00000
_cell_angle_beta 112.96261
_cell_angle_gamma 90.00000
_cell_volume 1548.31080
_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 0.26532 0.91369 0.99954 1.00000
K2 K 0.05679 0.39399 0.82773 1.00000
K3 K 0.73468 0.08631 0.00046 1.00000
K4 K 0.26532 0.58631 0.49954 1.00000
K5 K 0.94321 0.60601 0.17227 1.00000
K6 K 0.73468 0.41369 0.50046 1.00000
K7 K 0.05679 0.10601 0.32773 1.00000
K8 K 0.94321 0.89399 0.67227 1.00000
Pu1 Pu 0.60630 0.90221 0.35196 1.00000
Pu2 Pu 0.39370 0.09779 0.64804 1.00000
Pu3 Pu 0.39370 0.40221 0.14804 1.00000
Pu4 Pu 0.60630 0.59779 0.85196 1.00000
P1 P 0.12663 0.36965 0.66023 1.00000
P2 P 0.87337 0.63035 0.33977 1.00000
P3 P 0.57674 0.61204 0.01158 1.00000
P4 P 0.42326 0.11204 0.48842 1.00000
P5 P 0.70637 0.41739 0.30209 1.00000
P6 P 0.29363 0.58261 0.69791 1.00000
P7 P 0.87337 0.86965 0.83977 1.00000
P8 P 0.29363 0.91739 0.19791 1.00000
P9 P 0.42326 0.38796 0.98842 1.00000
P10 P 0.12663 0.13035 0.16023 1.00000
P11 P 0.70637 0.08261 0.80209 1.00000
P12 P 0.57674 0.88796 0.51158 1.00000
S1 S 0.30359 0.65771 0.78908 1.00000
S2 S 0.51878 0.54654 0.28917 1.00000
S3 S 0.85716 0.78935 0.92669 1.00000
S4 S 0.77898 0.82661 0.27476 1.00000
S5 S 0.05978 0.54201 0.34189 1.00000
S6 S 0.23453 0.72593 0.12684 1.00000
S7 S 0.40922 0.20122 0.39939 1.00000
S8 S 0.40922 0.29878 0.89939 1.00000
S9 S 0.69641 0.15771 0.71092 1.00000
S10 S 0.59078 0.79878 0.60061 1.00000
S11 S 0.22102 0.32661 0.22524 1.00000
S12 S 0.94022 0.04201 0.15811 1.00000
S13 S 0.51200 0.21820 0.06666 1.00000
S14 S 0.24545 0.01571 0.49869 1.00000
S15 S 0.24545 0.48429 0.99869 1.00000
S16 S 0.48800 0.78180 0.93334 1.00000
S17 S 0.30359 0.84229 0.28908 1.00000
S18 S 0.05978 0.95799 0.84189 1.00000
S19 S 0.85716 0.71065 0.42669 1.00000
S20 S 0.51878 0.95346 0.78917 1.00000
S21 S 0.75455 0.98429 0.50131 1.00000
S22 S 0.51200 0.28180 0.56666 1.00000
S23 S 0.59078 0.70122 0.10061 1.00000
S24 S 0.14284 0.28935 0.57331 1.00000
S25 S 0.77898 0.67339 0.77476 1.00000
S26 S 0.48122 0.04654 0.21083 1.00000
S27 S 0.22102 0.17339 0.72524 1.00000
S28 S 0.14284 0.21065 0.07331 1.00000
S29 S 0.48122 0.45346 0.71083 1.00000
S30 S 0.94022 0.45799 0.65811 1.00000
S31 S 0.69641 0.34229 0.21092 1.00000
S32 S 0.23453 0.77407 0.62684 1.00000
S33 S 0.48800 0.71820 0.43334 1.00000
S34 S 0.76547 0.27407 0.87316 1.00000
S35 S 0.75455 0.51571 0.00131 1.00000
S36 S 0.76547 0.22593 0.37316 1.00000
