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K3Pu2O4

Alexandria ALEX

Alex-ID: agm005688074 · Space group: C2/m (#12)

Basic Information

Formula
K3Pu2O4
Alex-ID
agm005688074
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
191.96
ų
Cell a
3.8009
Å
Cell b
6.6408
Å
Cell c
8.2003
Å
α angle
80.80
°
β angle
76.60
°
γ angle
73.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Pu2O4
K
3.00 · 33.3%
Pu
2.00 · 22.2%
O
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1915
eV/atom
Formation energy
-2.2593
eV/atom
Corrected total energy
-72.1373
eV
Raw total energy
-69.3281
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
14.3447
Total magnetisation
10.1520
μB

Additional Information

Prototype ID

A2B3C4_992_spg12

Decomposition

K2PuO3 Pu2O3 K

Computed at

2023-06-27 20:38:52.061387

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: agm005688074).

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 agm005688074
data_agm005688074
_cell_length_a     3.80095
_cell_length_b     6.64083
_cell_length_c     8.20027
_cell_angle_alpha  80.80412
_cell_angle_beta   76.59944
_cell_angle_gamma  73.37055
_cell_volume       191.95682
_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 0.00000 0.00000 0.00000 1.00000
  K2 K 0.20663 0.40348 0.18326 1.00000
  K3 K 0.79337 0.59652 0.81674 1.00000
  Pu1 Pu 0.60595 0.17567 0.61244 1.00000
  Pu2 Pu 0.39405 0.82433 0.38756 1.00000
  O1 O 0.80801 0.03028 0.35369 1.00000
  O2 O 0.19199 0.96972 0.64631 1.00000
  O3 O 0.43328 0.28325 0.85019 1.00000
  O4 O 0.56672 0.71675 0.14981 1.00000
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