K2PuP2S7
Alexandria ALEXAlex-ID: agm011509936 · Space group: P2_1/c (#14)
Basic Information
Formula
K2PuP2S7
Alex-ID
agm011509936
Elements
4
Sites
48
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,272.75
ų
Cell a
9.1850
Å
Cell b
6.9020
Å
Cell c
21.2894
Å
α angle
90.00
°
β angle
109.43
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K2PuP2S7
K
8.00 · 16.7%
Pu
4.00 · 8.3%
P
8.00 · 16.7%
S
28.00 · 58.3%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.3074
eV/atom
Corrected total energy
-287.7486
eV
Raw total energy
-269.1717
eV
Electronic Structure
Indirect band gap
0.0060
eV
Direct band gap
0.0089
eV
DOS at Fermi level
42.6145
Total magnetisation
20.0000
μB
Additional Information
Prototype ID
AB2C2D7_60_spg14
Decomposition
K2PuP2S7
Computed at
2024-12-14 09:17:03
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: agm011509936).
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 agm011509936
data_agm011509936
_cell_length_a 9.18501
_cell_length_b 6.90202
_cell_length_c 21.28940
_cell_angle_alpha 90.00000
_cell_angle_beta 109.43457
_cell_angle_gamma 90.00000
_cell_volume 1272.74512
_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 0.66432 0.03717 0.31466 1.00000
K2 K 0.74738 0.51110 0.49132 1.00000
K3 K 0.74738 0.98890 0.99132 1.00000
K4 K 0.66432 0.46283 0.81466 1.00000
K5 K 0.25262 0.48890 0.50868 1.00000
K6 K 0.33568 0.96283 0.68534 1.00000
K7 K 0.33568 0.53717 0.18534 1.00000
K8 K 0.25262 0.01110 0.00868 1.00000
Pu1 Pu 0.15991 0.52993 0.84897 1.00000
Pu2 Pu 0.84009 0.02993 0.65103 1.00000
Pu3 Pu 0.84009 0.47007 0.15103 1.00000
Pu4 Pu 0.15991 0.97007 0.34897 1.00000
P1 P 0.06745 0.48316 0.67131 1.00000
P2 P 0.46347 0.99244 0.54473 1.00000
P3 P 0.93255 0.98316 0.82869 1.00000
P4 P 0.06745 0.01684 0.17131 1.00000
P5 P 0.46347 0.50756 0.04473 1.00000
P6 P 0.53653 0.49244 0.95527 1.00000
P7 P 0.93255 0.51684 0.32869 1.00000
P8 P 0.53653 0.00756 0.45527 1.00000
S1 S 0.57676 0.76138 0.59838 1.00000
S2 S 0.57676 0.73862 0.09838 1.00000
S3 S 0.42324 0.26138 0.90162 1.00000
S4 S 0.71786 0.48323 0.25866 1.00000
S5 S 0.92061 0.41011 0.72282 1.00000
S6 S 0.00791 0.72613 0.61263 1.00000
S7 S 0.44955 0.73685 0.90133 1.00000
S8 S 0.99209 0.22613 0.88737 1.00000
S9 S 0.44955 0.76315 0.40133 1.00000
S10 S 0.76814 0.47000 0.99279 1.00000
S11 S 0.07939 0.91011 0.77718 1.00000
S12 S 0.23186 0.97000 0.50721 1.00000
S13 S 0.99209 0.27387 0.38737 1.00000
S14 S 0.55045 0.23685 0.59867 1.00000
S15 S 0.05680 0.24401 0.10823 1.00000
S16 S 0.94320 0.75599 0.89177 1.00000
S17 S 0.05680 0.25599 0.60823 1.00000
S18 S 0.55045 0.26315 0.09867 1.00000
S19 S 0.28214 0.98323 0.24134 1.00000
S20 S 0.00791 0.77387 0.11263 1.00000
S21 S 0.92061 0.08989 0.22282 1.00000
S22 S 0.23186 0.53000 0.00721 1.00000
S23 S 0.71786 0.01677 0.75866 1.00000
S24 S 0.76814 0.03000 0.49279 1.00000
S25 S 0.07939 0.58989 0.27718 1.00000
S26 S 0.28214 0.51677 0.74134 1.00000
S27 S 0.94320 0.74401 0.39177 1.00000
S28 S 0.42324 0.23862 0.40162 1.00000
