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K2NaPuO6

Alexandria ALEX

Alex-ID: agm004940969 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
K2NaPuO6
Alex-ID
agm004940969
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
161.83
ų
Cell a
6.1137
Å
Cell b
6.1201
Å
Cell c
6.1205
Å
α angle
59.99
°
β angle
59.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2NaPuO6
K
2.00 · 20.0%
Na
1.00 · 10.0%
Pu
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0944
eV/atom
Formation energy
-2.2357
eV/atom
Corrected total energy
-69.9615
eV
Raw total energy
-65.7478
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
10.4008
Total magnetisation
1.0708
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

K4NaPu3O12 Na5PuO6 K5PuO6 KO4

Computed at

2023-01-15 02:20:11.813456

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: agm004940969).

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 agm004940969
data_agm004940969
_cell_length_a     6.11373
_cell_length_b     6.12005
_cell_length_c     6.12045
_cell_angle_alpha  59.99133
_cell_angle_beta   59.96969
_cell_angle_gamma  90.00066
_cell_volume       161.83457
_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 0.25037 0.75010 0.49974 1.00000
  K2 K 0.74963 0.24990 0.50026 1.00000
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.50000 0.50000 0.00000 1.00000
  O1 O 0.27448 0.72536 0.00012 1.00000
  O2 O 0.72554 0.72539 0.99992 1.00000
  O3 O 0.27446 0.27450 0.45089 1.00000
  O4 O 0.72552 0.27464 0.99988 1.00000
  O5 O 0.27446 0.27461 0.00008 1.00000
  O6 O 0.72554 0.72550 0.54911 1.00000
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