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Na3Pu

Alexandria ALEX

Alex-ID: agm005229875 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Na3Pu
Alex-ID
agm005229875
Elements
2
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
293.94
ų
Cell a
7.4937
Å
Cell b
7.4937
Å
Cell c
6.0442
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Pu
Na
6.00 · 75.0%
Pu
2.00 · 25.0%

Energy & Stability

Energy above hull
0.5289
eV/atom
Formation energy
0.5289
eV/atom
Corrected total energy
-32.3465
eV
Raw total energy
-32.3465
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
44.1603
Total magnetisation
13.8548
μB

Additional Information

Prototype ID

AB3_3_spg194

Decomposition

Pu Na

Computed at

2023-04-21 01:41:44.025580

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: agm005229875).

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 agm005229875
data_agm005229875
_cell_length_a     7.49369
_cell_length_b     7.49369
_cell_length_c     6.04425
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       293.94397
_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
  Na1 Na 0.16221 0.32441 0.25000 1.00000
  Na2 Na 0.67559 0.83779 0.25000 1.00000
  Na3 Na 0.16221 0.83779 0.25000 1.00000
  Na4 Na 0.83779 0.67559 0.75000 1.00000
  Na5 Na 0.32441 0.16221 0.75000 1.00000
  Na6 Na 0.83779 0.16221 0.75000 1.00000
  Pu1 Pu 0.33333 0.66667 0.75000 1.00000
  Pu2 Pu 0.66667 0.33333 0.25000 1.00000
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