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Cs2Na2PuO6

Alexandria ALEX

Alex-ID: agm004572070 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Cs2Na2PuO6
Alex-ID
agm004572070
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
219.03
ų
Cell a
6.0149
Å
Cell b
6.0149
Å
Cell c
7.2313
Å
α angle
101.17
°
β angle
101.17
°
γ angle
115.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Na2PuO6
Cs
2.00 · 18.2%
Na
2.00 · 18.2%
Pu
1.00 · 9.1%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0765
eV/atom
Formation energy
-2.2704
eV/atom
Corrected total energy
-73.4070
eV
Raw total energy
-69.1932
eV

Electronic Structure

Indirect band gap
0.5593
eV
Direct band gap
0.5597
eV
DOS at Fermi level
-1.0018
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

CsO3 Cs3PuO5 Na5PuO6

Computed at

2022-06-24 16:52:23.439596

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: agm004572070).

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 agm004572070
data_agm004572070
_cell_length_a     6.01487
_cell_length_b     6.01487
_cell_length_c     7.23133
_cell_angle_alpha  101.16771
_cell_angle_beta   101.16771
_cell_angle_gamma  115.93309
_cell_volume       219.03014
_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 0.81967 0.18033 0.00000 1.00000
  Cs2 Cs 0.18033 0.81967 0.00000 1.00000
  Na1 Na 0.33954 0.66046 0.50000 1.00000
  Na2 Na 0.66046 0.33954 0.50000 1.00000
  Pu1 Pu 0.00000 0.00000 0.50000 1.00000
  O1 O 0.79530 0.79530 0.65544 1.00000
  O2 O 0.04617 0.32621 0.67161 1.00000
  O3 O 0.20470 0.20470 0.34456 1.00000
  O4 O 0.32621 0.04617 0.67161 1.00000
  O5 O 0.95383 0.67379 0.32839 1.00000
  O6 O 0.67379 0.95383 0.32839 1.00000
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