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Na3PuBi4

Alexandria ALEX

Alex-ID: agm005994831 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Na3PuBi4
Alex-ID
agm005994831
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
233.56
ų
Cell a
3.4516
Å
Cell b
3.4516
Å
Cell c
19.6042
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3PuBi4
Na
3.00 · 37.5%
Bi
4.00 · 50.0%
Pu
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0013
eV/atom
Formation energy
-0.3294
eV/atom
Corrected total energy
-36.4480
eV
Raw total energy
-36.4480
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
9.4326
Total magnetisation
-5.9001
μB

Additional Information

Prototype ID

AB3C4_1146_spg123

Decomposition

Na3Bi PuBi2 NaBi

Computed at

2023-09-30 07:56:27.537273

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: agm005994831).

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 agm005994831
data_agm005994831
_cell_length_a     3.45163
_cell_length_b     3.45163
_cell_length_c     19.60423
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       233.55992
_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 0.50000 0.50000 0.25061 1.00000
  Na2 Na 0.50000 0.50000 0.50000 1.00000
  Na3 Na 0.50000 0.50000 0.74939 1.00000
  Bi1 Bi 0.00000 0.00000 0.87731 1.00000
  Bi2 Bi 0.00000 0.00000 0.12269 1.00000
  Bi3 Bi 0.00000 0.00000 0.37442 1.00000
  Bi4 Bi 0.00000 0.00000 0.62558 1.00000
  Pu1 Pu 0.50000 0.50000 0.00000 1.00000
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