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Cs3K2PuO6

Alexandria ALEX

Alex-ID: agm044247048 · Space group: C2/m (#12)

Basic Information

Formula
Cs3K2PuO6
Alex-ID
agm044247048
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
260.03
ų
Cell a
6.7366
Å
Cell b
6.7366
Å
Cell c
6.9560
Å
α angle
81.08
°
β angle
98.92
°
γ angle
60.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3K2PuO6
Cs
3.00 · 25.0%
K
2.00 · 16.7%
Pu
1.00 · 8.3%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0100
eV/atom
Formation energy
-2.2694
eV/atom
Corrected total energy
-76.0880
eV
Raw total energy
-71.8742
eV

Electronic Structure

Indirect band gap
1.0374
eV
Direct band gap
1.0445
eV
DOS at Fermi level
-0.0508
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

AB2C3D6_529_spg12

Decomposition

Cs5PuO6 K5PuO6

Computed at

2025-02-28 03:53:43

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: agm044247048).

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 agm044247048
data_agm044247048
_cell_length_a     6.73662
_cell_length_b     6.73662
_cell_length_c     6.95604
_cell_angle_alpha  81.07899
_cell_angle_beta   98.92101
_cell_angle_gamma  60.04004
_cell_volume       260.02723
_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
  Cs1 Cs 0.17067 0.17067 0.50000 1.00000
  Cs2 Cs 0.82933 0.82933 0.50000 1.00000
  Cs3 Cs 0.50000 0.50000 0.50000 1.00000
  K1 K 0.33362 0.33362 0.00000 1.00000
  K2 K 0.66638 0.66638 0.00000 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  O1 O 0.30630 0.94036 0.17590 1.00000
  O2 O 0.18550 0.81450 0.81412 1.00000
  O3 O 0.69370 0.05964 0.82410 1.00000
  O4 O 0.05964 0.69370 0.17590 1.00000
  O5 O 0.81450 0.18550 0.18588 1.00000
  O6 O 0.94036 0.30630 0.82410 1.00000
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