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Na3NbBi

Alexandria ALEX

Alex-ID: agm002544091 · Space group: Pm-3m (#221)

Basic Information

Formula
Na3NbBi
Alex-ID
agm002544091
Elements
3
Sites
5
Space group
Pm-3m (#221)
Crystal system
cubic
Volume
187.18
ų
Cell a
5.7203
Å
Cell b
5.7203
Å
Cell c
5.7203
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3NbBi
Na
3.00 · 60.0%
Nb
1.00 · 20.0%
Bi
1.00 · 20.0%

Energy & Stability

Energy above hull
1.4918
eV/atom
Formation energy
1.1898
eV/atom
Corrected total energy
-11.9589
eV
Raw total energy
-11.9589
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8114
Total magnetisation
4.6009
μB

Additional Information

Prototype ID

ABC3_0_spg221

Decomposition

Na3Bi Nb

Computed at

2015-12-16 17:08:13

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: agm002544091).

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 agm002544091
data_agm002544091
_cell_length_a     5.72034
_cell_length_b     5.72034
_cell_length_c     5.72034
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       187.18249
_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 0.50000 0.00000 1.00000
  Na2 Na 0.00000 0.00000 0.50000 1.00000
  Na3 Na 0.50000 0.00000 0.00000 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.50000 0.50000 0.50000 1.00000
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