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Na4Li2Pb3

Alexandria ALEX

Alex-ID: agm005658998 · Space group: C2/m (#12)

Basic Information

Formula
Na4Li2Pb3
Alex-ID
agm005658998
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
238.72
ų
Cell a
5.4822
Å
Cell b
6.0177
Å
Cell c
8.4097
Å
α angle
77.04
°
β angle
90.40
°
γ angle
62.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4Li2Pb3
Na
4.00 · 44.4%
Li
2.00 · 22.2%
Pb
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0508
eV/atom
Formation energy
-0.1623
eV/atom
Corrected total energy
-21.6894
eV
Raw total energy
-21.6894
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0307
eV
DOS at Fermi level
2.9895
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_145_spg12

Decomposition

Na5Pb2 Li8Pb3 NaPb

Computed at

2023-06-27 08:58:31.935196

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: agm005658998).

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 agm005658998
data_agm005658998
_cell_length_a     5.48216
_cell_length_b     6.01768
_cell_length_c     8.40974
_cell_angle_alpha  77.03892
_cell_angle_beta   90.40242
_cell_angle_gamma  62.87791
_cell_volume       238.72045
_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 0.34262 0.31496 0.01886 1.00000
  Na2 Na 0.88496 0.22596 0.33451 1.00000
  Na3 Na 0.11504 0.77404 0.66549 1.00000
  Na4 Na 0.65738 0.68504 0.98114 1.00000
  Li1 Li 0.80156 0.40298 0.67172 1.00000
  Li2 Li 0.19844 0.59702 0.32828 1.00000
  Pb1 Pb 0.57675 0.84162 0.36066 1.00000
  Pb2 Pb 0.00000 0.00000 0.00000 1.00000
  Pb3 Pb 0.42325 0.15838 0.63934 1.00000
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