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Ba2Na2PuO6

Alexandria ALEX

Alex-ID: agm004572087 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ba2Na2PuO6
Alex-ID
agm004572087
Elements
4
Sites
11
Space group
R-3m (#166)
Crystal system
trigonal
Volume
197.25
ų
Cell a
6.4561
Å
Cell b
6.4561
Å
Cell c
6.6147
Å
α angle
60.79
°
β angle
60.79
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Na2PuO6
Ba
2.00 · 18.2%
Na
2.00 · 18.2%
Pu
1.00 · 9.1%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1628
eV/atom
Formation energy
-2.6547
eV/atom
Corrected total energy
-79.7665
eV
Raw total energy
-75.5528
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1144
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB2C2D6_240_spg166

Decomposition

Na4PuO5 BaO Ba3PuO6

Computed at

2022-06-24 16:30:45.983158

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: agm004572087).

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 agm004572087
data_agm004572087
_cell_length_a     6.45606
_cell_length_b     6.45606
_cell_length_c     6.61468
_cell_angle_alpha  60.79016
_cell_angle_beta   60.79016
_cell_angle_gamma  60.00000
_cell_volume       197.24849
_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
  Ba1 Ba 0.78715 0.78715 0.63854 1.00000
  Ba2 Ba 0.21285 0.21285 0.36146 1.00000
  Na1 Na 0.41871 0.41871 0.74386 1.00000
  Na2 Na 0.58129 0.58129 0.25614 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  O1 O 0.77568 0.77568 0.24402 1.00000
  O2 O 0.20461 0.77568 0.24402 1.00000
  O3 O 0.77568 0.20461 0.24402 1.00000
  O4 O 0.22432 0.79539 0.75598 1.00000
  O5 O 0.79539 0.22432 0.75598 1.00000
  O6 O 0.22432 0.22432 0.75598 1.00000
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