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Na4Bi4Pb3

Alexandria ALEX

Alex-ID: agm005709088 · Space group: I4/mmm (#139)

Basic Information

Formula
Na4Bi4Pb3
Alex-ID
agm005709088
Elements
3
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
342.04
ų
Cell a
4.3459
Å
Cell b
4.3460
Å
Cell c
18.3568
Å
α angle
96.63
°
β angle
96.64
°
γ angle
90.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4Bi4Pb3
Na
4.00 · 36.4%
Bi
4.00 · 36.4%
Pb
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0786
eV/atom
Formation energy
-0.1446
eV/atom
Corrected total energy
-33.5152
eV
Raw total energy
-33.5152
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0246
eV
DOS at Fermi level
4.5390
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_241_spg139

Decomposition

NaBiPb NaBi

Computed at

2023-06-29 21:17:29.444827

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: agm005709088).

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 agm005709088
data_agm005709088
_cell_length_a     4.34592
_cell_length_b     4.34595
_cell_length_c     18.35675
_cell_angle_alpha  96.63019
_cell_angle_beta   96.63833
_cell_angle_gamma  90.05356
_cell_volume       342.04362
_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 0.09004 0.08886 0.17907 1.00000
  Na2 Na 0.27274 0.27284 0.54620 1.00000
  Na3 Na 0.72715 0.72720 0.45379 1.00000
  Na4 Na 0.90997 0.91117 0.82094 1.00000
  Bi1 Bi 0.54713 0.54647 0.09445 1.00000
  Bi2 Bi 0.45290 0.45357 0.90557 1.00000
  Bi3 Bi 0.82190 0.82219 0.64275 1.00000
  Bi4 Bi 0.17804 0.17783 0.35724 1.00000
  Pb1 Pb 0.64005 0.63951 0.28032 1.00000
  Pb2 Pb 0.35992 0.36052 0.71968 1.00000
  Pb3 Pb 0.00002 0.00001 1.00000 1.00000
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