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Na(PuBi4)3

Alexandria ALEX

Alex-ID: agm045018290 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Na(PuBi4)3
Alex-ID
agm045018290
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
482.77
ų
Cell a
4.8874
Å
Cell b
4.8874
Å
Cell c
20.2107
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(PuBi4)3
Na
1.00 · 6.3%
Pu
3.00 · 18.8%
Bi
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0037
eV/atom
Formation energy
-0.2175
eV/atom
Corrected total energy
-94.3659
eV
Raw total energy
-94.3659
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
34.9192
Total magnetisation
-16.5697
μB

Additional Information

Prototype ID

AB3C12_5_spg123

Decomposition

NaPuBi6 PuBi2 Bi

Computed at

2024-09-27 02:24:57.001285

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: agm045018290).

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 agm045018290
data_agm045018290
_cell_length_a     4.88743
_cell_length_b     4.88743
_cell_length_c     20.21072
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       482.77305
_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 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.00000 0.00000 0.25249 1.00000
  Pu2 Pu 0.00000 0.00000 0.50000 1.00000
  Pu3 Pu 0.00000 0.00000 0.74751 1.00000
  Bi1 Bi 0.50000 0.50000 0.00000 1.00000
  Bi2 Bi 0.50000 0.50000 0.24870 1.00000
  Bi3 Bi 0.50000 0.50000 0.50000 1.00000
  Bi4 Bi 0.50000 0.50000 0.75130 1.00000
  Bi5 Bi 0.50000 0.00000 0.12634 1.00000
  Bi6 Bi 0.50000 0.00000 0.37554 1.00000
  Bi7 Bi 0.50000 0.00000 0.62446 1.00000
  Bi8 Bi 0.50000 0.00000 0.87366 1.00000
  Bi9 Bi 0.00000 0.50000 0.12634 1.00000
  Bi10 Bi 0.00000 0.50000 0.37554 1.00000
  Bi11 Bi 0.00000 0.50000 0.62446 1.00000
  Bi12 Bi 0.00000 0.50000 0.87366 1.00000
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