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K2Pu(SO5)2

Alexandria ALEX

Alex-ID: agm011244559 · Space group: P-1 (#2)

Basic Information

Formula
K2Pu(SO5)2
Alex-ID
agm011244559
Elements
4
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
252.61
ų
Cell a
4.4500
Å
Cell b
7.0566
Å
Cell c
8.7506
Å
α angle
98.54
°
β angle
101.59
°
γ angle
106.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Pu(SO5)2
K
2.00 · 13.3%
Pu
1.00 · 6.7%
S
2.00 · 13.3%
O
10.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.4882
eV/atom
Corrected total energy
-111.6970
eV
Raw total energy
-103.3471
eV

Electronic Structure

Indirect band gap
0.0999
eV
Direct band gap
0.1000
eV
DOS at Fermi level
7.8615
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB2C2D10_89_spg2

Decomposition

K2Pu(SO5)2

Computed at

2024-12-12 17:52:49

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: agm011244559).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm011244559
data_agm011244559
_cell_length_a     4.45001
_cell_length_b     7.05659
_cell_length_c     8.75059
_cell_angle_alpha  98.54315
_cell_angle_beta   101.58826
_cell_angle_gamma  106.00652
_cell_volume       252.60599
_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 0.99957 0.21914 0.34604 1.00000
  K2 K 0.00043 0.78086 0.65396 1.00000
  Pu1 Pu 0.50000 0.50000 0.00000 1.00000
  S1 S 0.33815 0.74592 0.28637 1.00000
  S2 S 0.66185 0.25408 0.71363 1.00000
  O1 O 0.54674 0.70109 0.89480 1.00000
  O2 O 0.34135 0.95531 0.31089 1.00000
  O3 O 0.34526 0.26659 0.74703 1.00000
  O4 O 0.45326 0.29891 0.10520 1.00000
  O5 O 0.27611 0.64812 0.41860 1.00000
  O6 O 0.10104 0.61723 0.12857 1.00000
  O7 O 0.65865 0.04469 0.68911 1.00000
  O8 O 0.72389 0.35188 0.58140 1.00000
  O9 O 0.89896 0.38277 0.87143 1.00000
  O10 O 0.65474 0.73341 0.25297 1.00000
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