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Na(BiPb)5

Alexandria ALEX

Alex-ID: agm003673883 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Na(BiPb)5
Alex-ID
agm003673883
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
377.17
ų
Cell a
5.9297
Å
Cell b
6.9726
Å
Cell c
10.1066
Å
α angle
93.84
°
β angle
90.00
°
γ angle
115.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(BiPb)5
Na
1.00 · 9.1%
Bi
5.00 · 45.5%
Pb
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1234
eV/atom
Formation energy
0.0675
eV/atom
Corrected total energy
-38.5235
eV
Raw total energy
-38.5235
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0363
eV
DOS at Fermi level
5.8187
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C5_59_spg12

Decomposition

NaBi2Pb Pb Bi

Computed at

2022-04-09 15:18:12.517274

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: agm003673883).

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 agm003673883
data_agm003673883
_cell_length_a     5.92971
_cell_length_b     6.97263
_cell_length_c     10.10660
_cell_angle_alpha  93.83845
_cell_angle_beta   90.00000
_cell_angle_gamma  115.16418
_cell_volume       377.17018
_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
  Bi1 Bi 0.80484 0.60968 0.26363 1.00000
  Bi2 Bi 0.75177 0.50354 0.60797 1.00000
  Bi3 Bi 0.50000 0.00000 0.00000 1.00000
  Bi4 Bi 0.24823 0.49646 0.39203 1.00000
  Bi5 Bi 0.19516 0.39032 0.73637 1.00000
  Pb1 Pb 0.55700 0.11400 0.33119 1.00000
  Pb2 Pb 0.73748 0.47495 0.93210 1.00000
  Pb3 Pb 0.00000 0.00000 0.50000 1.00000
  Pb4 Pb 0.26252 0.52505 0.06790 1.00000
  Pb5 Pb 0.44300 0.88600 0.66881 1.00000
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