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KPu(CO3)2

Alexandria ALEX

Alex-ID: agm004945238 · Space group: C2/c (#15)

Basic Information

Formula
KPu(CO3)2
Alex-ID
agm004945238
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
288.82
ų
Cell a
6.5966
Å
Cell b
6.5966
Å
Cell c
7.1644
Å
α angle
103.19
°
β angle
103.19
°
γ angle
98.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KPu(CO3)2
K
2.00 · 10.0%
Pu
2.00 · 10.0%
C
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0086
eV/atom
Formation energy
-2.3884
eV/atom
Corrected total energy
-175.0303
eV
Raw total energy
-166.6028
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0123
eV
DOS at Fermi level
13.2793
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

ABC2D6_577_spg15

Decomposition

KPuCO5 C CO2

Computed at

2022-07-21 21:09:11.632762

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: agm004945238).

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 agm004945238
data_agm004945238
_cell_length_a     6.59665
_cell_length_b     6.59665
_cell_length_c     7.16436
_cell_angle_alpha  103.19110
_cell_angle_beta   103.19110
_cell_angle_gamma  98.55528
_cell_volume       288.81835
_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 0.12444 0.87556 0.25000 1.00000
  K2 K 0.87556 0.12444 0.75000 1.00000
  Pu1 Pu 0.59918 0.40082 0.25000 1.00000
  Pu2 Pu 0.40082 0.59918 0.75000 1.00000
  C1 C 0.39158 0.14531 0.74443 1.00000
  C2 C 0.85469 0.60842 0.75557 1.00000
  C3 C 0.60842 0.85469 0.25557 1.00000
  C4 C 0.14531 0.39158 0.24443 1.00000
  O1 O 0.95026 0.40711 0.22263 1.00000
  O2 O 0.59289 0.04974 0.27737 1.00000
  O3 O 0.04974 0.59289 0.77737 1.00000
  O4 O 0.40711 0.95026 0.72263 1.00000
  O5 O 0.20358 0.25029 0.12220 1.00000
  O6 O 0.74971 0.79642 0.37780 1.00000
  O7 O 0.79642 0.74971 0.87780 1.00000
  O8 O 0.25029 0.20358 0.62220 1.00000
  O9 O 0.29757 0.52779 0.39142 1.00000
  O10 O 0.47221 0.70243 0.10858 1.00000
  O11 O 0.70243 0.47221 0.60858 1.00000
  O12 O 0.52779 0.29757 0.89142 1.00000
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