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Na2Bi5Pb4

Alexandria ALEX

Alex-ID: agm005684010 · Space group: C2/m (#12)

Basic Information

Formula
Na2Bi5Pb4
Alex-ID
agm005684010
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
354.61
ų
Cell a
6.4903
Å
Cell b
6.4903
Å
Cell c
9.2199
Å
α angle
90.55
°
β angle
90.55
°
γ angle
65.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Bi5Pb4
Na
2.00 · 18.2%
Bi
5.00 · 45.5%
Pb
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0590
eV/atom
Formation energy
-0.0528
eV/atom
Corrected total energy
-37.4568
eV
Raw total energy
-37.4568
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2031
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_654_spg12

Decomposition

NaBi2Pb Pb Bi

Computed at

2023-06-22 04:02:10.709116

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: agm005684010).

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 agm005684010
data_agm005684010
_cell_length_a     6.49035
_cell_length_b     6.49033
_cell_length_c     9.21987
_cell_angle_alpha  90.54771
_cell_angle_beta   90.54783
_cell_angle_gamma  65.93750
_cell_volume       354.60941
_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 0.13111 0.13111 0.86057 1.00000
  Na2 Na 0.86889 0.86889 0.13943 1.00000
  Bi1 Bi 0.63579 0.12595 0.78320 1.00000
  Bi2 Bi 0.36421 0.87405 0.21680 1.00000
  Bi3 Bi 0.00000 0.00000 0.50000 1.00000
  Bi4 Bi 0.12595 0.63579 0.78320 1.00000
  Bi5 Bi 0.87405 0.36421 0.21680 1.00000
  Pb1 Pb 0.30790 0.30790 0.48436 1.00000
  Pb2 Pb 0.69210 0.69210 0.51564 1.00000
  Pb3 Pb 0.63020 0.63020 0.88536 1.00000
  Pb4 Pb 0.36980 0.36980 0.11464 1.00000
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