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Na3(BiPb2)2

Alexandria ALEX

Alex-ID: agm005645331 · Space group: C2/c (#15)

Basic Information

Formula
Na3(BiPb2)2
Alex-ID
agm005645331
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
579.04
ų
Cell a
7.3232
Å
Cell b
9.6044
Å
Cell c
9.6045
Å
α angle
59.00
°
β angle
89.64
°
γ angle
89.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3(BiPb2)2
Na
6.00 · 33.3%
Bi
4.00 · 22.2%
Pb
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0344
eV/atom
Formation energy
-0.1561
eV/atom
Corrected total energy
-55.9149
eV
Raw total energy
-55.9149
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
5.3942
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_520_spg66

Decomposition

NaBiPb NaPb3 NaBi

Computed at

2023-06-27 11:58:13.421167

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: agm005645331).

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 agm005645331
data_agm005645331
_cell_length_a     7.32316
_cell_length_b     9.60441
_cell_length_c     9.60451
_cell_angle_alpha  59.00152
_cell_angle_beta   89.64290
_cell_angle_gamma  89.64584
_cell_volume       579.03651
_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 0.74834 0.16323 0.17075 1.00000
  Na2 Na 0.75166 0.82925 0.83677 1.00000
  Na3 Na 0.25166 0.83677 0.82925 1.00000
  Na4 Na 0.24834 0.17075 0.16323 1.00000
  Na5 Na 0.25000 0.50034 0.49966 1.00000
  Na6 Na 0.75000 0.49966 0.50034 1.00000
  Bi1 Bi 0.53830 0.16555 0.50347 1.00000
  Bi2 Bi 0.96170 0.49653 0.83445 1.00000
  Bi3 Bi 0.46170 0.83445 0.49653 1.00000
  Bi4 Bi 0.03830 0.50347 0.16555 1.00000
  Pb1 Pb 0.52962 0.83257 0.16655 1.00000
  Pb2 Pb 0.97038 0.83345 0.16743 1.00000
  Pb3 Pb 0.47038 0.16743 0.83345 1.00000
  Pb4 Pb 0.02962 0.16655 0.83257 1.00000
  Pb5 Pb 0.97792 0.16657 0.50168 1.00000
  Pb6 Pb 0.52208 0.49832 0.83343 1.00000
  Pb7 Pb 0.02208 0.83343 0.49832 1.00000
  Pb8 Pb 0.47792 0.50168 0.16657 1.00000
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