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Na3Bi7Pb2

Alexandria ALEX

Alex-ID: agm101636286 · Space group: R-3m (#166)

Basic Information

Formula
Na3Bi7Pb2
Alex-ID
agm101636286
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
428.66
ų
Cell a
11.5786
Å
Cell b
11.5786
Å
Cell c
11.5786
Å
α angle
33.83
°
β angle
33.83
°
γ angle
33.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Bi7Pb2
Na
3.00 · 25.0%
Bi
7.00 · 58.3%
Pb
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0672
eV/atom
Formation energy
-0.0861
eV/atom
Corrected total energy
-39.5737
eV
Raw total energy
-39.5737
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3455
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

NaBi2Pb NaBi Bi

Computed at

2025-05-17 03:33:20

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: agm101636286).

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 agm101636286
data_agm101636286
_cell_length_a     11.57861
_cell_length_b     11.57861
_cell_length_c     11.57861
_cell_angle_alpha  33.82643
_cell_angle_beta   33.82643
_cell_angle_gamma  33.82643
_cell_volume       428.66163
_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
  Na2 Na 0.86481 0.86481 0.86481 1.00000
  Na3 Na 0.13519 0.13519 0.13519 1.00000
  Bi1 Bi 0.50000 0.50000 0.50000 1.00000
  Bi2 Bi 0.41040 0.41040 0.92216 1.00000
  Bi3 Bi 0.92216 0.41040 0.41040 1.00000
  Bi4 Bi 0.41040 0.92216 0.41040 1.00000
  Bi5 Bi 0.58960 0.58960 0.07784 1.00000
  Bi6 Bi 0.58960 0.07784 0.58960 1.00000
  Bi7 Bi 0.07784 0.58960 0.58960 1.00000
  Pb1 Pb 0.66341 0.66341 0.66341 1.00000
  Pb2 Pb 0.33659 0.33659 0.33659 1.00000
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