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Na12Bi5Pb2

Alexandria ALEX

Alex-ID: agm003371017 · Space group: C2/m (#12)

Basic Information

Formula
Na12Bi5Pb2
Alex-ID
agm003371017
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
652.36
ų
Cell a
6.7059
Å
Cell b
9.5561
Å
Cell c
12.0206
Å
α angle
113.55
°
β angle
90.00
°
γ angle
110.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na12Bi5Pb2
Na
12.00 · 63.2%
Bi
5.00 · 26.3%
Pb
2.00 · 10.5%

Energy & Stability

Energy above hull
0.1481
eV/atom
Formation energy
-0.1796
eV/atom
Corrected total energy
-46.0624
eV
Raw total energy
-46.0624
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1239
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_224_spg12

Decomposition

Na3Bi NaPb3 NaBi

Computed at

2022-03-11 23:40:49.235371

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: agm003371017).

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 agm003371017
data_agm003371017
_cell_length_a     6.70592
_cell_length_b     9.55608
_cell_length_c     12.02060
_cell_angle_alpha  113.55246
_cell_angle_beta   90.00000
_cell_angle_gamma  110.54064
_cell_volume       652.36368
_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 0.94452 0.88904 0.21266 1.00000
  Na2 Na 0.02218 0.54105 0.85934 1.00000
  Na3 Na 0.51887 0.54105 0.85934 1.00000
  Na4 Na 0.06575 0.66822 0.46894 1.00000
  Na5 Na 0.60247 0.66822 0.46894 1.00000
  Na6 Na 0.50495 0.00990 0.63908 1.00000
  Na7 Na 0.49505 0.99010 0.36092 1.00000
  Na8 Na 0.93425 0.33178 0.53106 1.00000
  Na9 Na 0.39753 0.33178 0.53106 1.00000
  Na10 Na 0.97782 0.45895 0.14066 1.00000
  Na11 Na 0.48113 0.45895 0.14066 1.00000
  Na12 Na 0.05548 0.11096 0.78734 1.00000
  Bi1 Bi 0.34874 0.69748 0.70821 1.00000
  Bi2 Bi 0.36874 0.73749 0.09872 1.00000
  Bi3 Bi 0.00000 0.00000 0.50000 1.00000
  Bi4 Bi 0.63126 0.26251 0.90128 1.00000
  Bi5 Bi 0.65126 0.30252 0.29179 1.00000
  Pb1 Pb 0.72720 0.00000 0.00000 1.00000
  Pb2 Pb 0.27280 1.00000 1.00000 1.00000
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