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Na6LiPb8

Alexandria ALEX

Alex-ID: agm072144028 · Space group: C2/m (#12)

Basic Information

Formula
Na6LiPb8
Alex-ID
agm072144028
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
427.28
ų
Cell a
8.6804
Å
Cell b
7.1219
Å
Cell c
8.5450
Å
α angle
90.06
°
β angle
114.89
°
γ angle
114.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na6LiPb8
Na
6.00 · 40.0%
Li
1.00 · 6.7%
Pb
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0409
eV/atom
Formation energy
-0.1406
eV/atom
Corrected total energy
-41.6031
eV
Raw total energy
-41.6031
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8748
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_580_spg12

Decomposition

NaLi5Pb6 NaPb3 NaPb

Computed at

2024-10-06 19:43:32.188100

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: agm072144028).

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 agm072144028
data_agm072144028
_cell_length_a     8.68043
_cell_length_b     7.12187
_cell_length_c     8.54504
_cell_angle_alpha  90.05978
_cell_angle_beta   114.89347
_cell_angle_gamma  114.21572
_cell_volume       427.27641
_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 0.51256 0.75616 0.00615 1.00000
  Na2 Na 0.24651 0.12331 0.53136 1.00000
  Na3 Na 0.74006 0.36964 0.45749 1.00000
  Na4 Na 0.48744 0.24384 0.99385 1.00000
  Na5 Na 0.75349 0.87669 0.46864 1.00000
  Na6 Na 0.25994 0.63036 0.54251 1.00000
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.90405 0.21685 0.20547 1.00000
  Pb2 Pb 0.09595 0.78315 0.79453 1.00000
  Pb3 Pb 0.66602 0.08880 0.76351 1.00000
  Pb4 Pb 0.90367 0.68607 0.20494 1.00000
  Pb5 Pb 0.33474 0.42245 0.23718 1.00000
  Pb6 Pb 0.33398 0.91120 0.23649 1.00000
  Pb7 Pb 0.09633 0.31393 0.79506 1.00000
  Pb8 Pb 0.66526 0.57755 0.76282 1.00000
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