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KPuCO5

Alexandria ALEX

Alex-ID: agm005065481 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
KPuCO5
Alex-ID
agm005065481
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
218.07
ų
Cell a
5.6932
Å
Cell b
5.6932
Å
Cell c
7.7492
Å
α angle
105.23
°
β angle
105.23
°
γ angle
105.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KPuCO5
K
2.00 · 12.5%
Pu
2.00 · 12.5%
C
2.00 · 12.5%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.3368
eV/atom
Formation energy
-2.3277
eV/atom
Corrected total energy
-136.1406
eV
Raw total energy
-129.1177
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
9.4119
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABCD5_28_spg15

Decomposition

KPuCO5

Computed at

2022-07-12 13:47:32.991681

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: agm005065481).

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 agm005065481
data_agm005065481
_cell_length_a     5.69325
_cell_length_b     5.69325
_cell_length_c     7.74924
_cell_angle_alpha  105.23385
_cell_angle_beta   105.23385
_cell_angle_gamma  105.48792
_cell_volume       218.06617
_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 0.34436 0.65564 0.25000 1.00000
  K2 K 0.65564 0.34436 0.75000 1.00000
  Pu1 Pu 0.00000 0.00000 0.50000 1.00000
  Pu2 Pu 0.00000 0.00000 0.00000 1.00000
  C1 C 0.69145 0.30855 0.25000 1.00000
  C2 C 0.30855 0.69145 0.75000 1.00000
  O1 O 0.07128 0.92872 0.25000 1.00000
  O2 O 0.92872 0.07128 0.75000 1.00000
  O3 O 0.85691 0.29413 0.14075 1.00000
  O4 O 0.14309 0.70587 0.85925 1.00000
  O5 O 0.70587 0.14309 0.35925 1.00000
  O6 O 0.29413 0.85691 0.64075 1.00000
  O7 O 0.76899 0.56801 0.37405 1.00000
  O8 O 0.23101 0.43199 0.62595 1.00000
  O9 O 0.43199 0.23101 0.12595 1.00000
  O10 O 0.56801 0.76899 0.87405 1.00000
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