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Na3(LiPb)2

Alexandria ALEX

Alex-ID: agm003307488 · Space group: Cmmm (#65)

Basic Information

Formula
Na3(LiPb)2
Alex-ID
agm003307488
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
181.67
ų
Cell a
3.3486
Å
Cell b
4.8638
Å
Cell c
11.4161
Å
α angle
102.30
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3(LiPb)2
Na
3.00 · 42.9%
Li
2.00 · 28.6%
Pb
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0569
eV/atom
Formation energy
-0.1666
eV/atom
Corrected total energy
-16.3674
eV
Raw total energy
-16.3674
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6014
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_129_spg65

Decomposition

Na5Pb2 Li8Pb3 NaPb

Computed at

2022-02-03 17:23:42.943968

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: agm003307488).

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 agm003307488
data_agm003307488
_cell_length_a     3.34863
_cell_length_b     4.86381
_cell_length_c     11.41610
_cell_angle_alpha  102.29963
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       181.66711
_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 0.50000 0.58568 0.17136 1.00000
  Na2 Na 0.50000 0.41432 0.82864 1.00000
  Na3 Na 0.00000 0.00000 0.00000 1.00000
  Li1 Li 0.50000 0.71801 0.43602 1.00000
  Li2 Li 0.50000 0.28199 0.56398 1.00000
  Pb1 Pb 0.00000 0.83495 0.66990 1.00000
  Pb2 Pb 0.00000 0.16505 0.33010 1.00000
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