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NaPb6

Alexandria ALEX

Alex-ID: agm005405683 · Space group: Im-3m (#229)

Basic Information

Formula
NaPb6
Alex-ID
agm005405683
Elements
2
Sites
7
Space group
Im-3m (#229)
Crystal system
cubic
Volume
322.32
ų
Cell a
7.4812
Å
Cell b
7.4812
Å
Cell c
7.4812
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaPb6
Na
1.00 · 14.3%
Pb
6.00 · 85.7%

Energy & Stability

Energy above hull
0.3720
eV/atom
Formation energy
0.3020
eV/atom
Corrected total energy
-21.4547
eV
Raw total energy
-21.4547
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4825
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6_105_spg229

Decomposition

NaPb3 Pb

Computed at

2022-12-15 19:45:28.823387

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: agm005405683).

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 agm005405683
data_agm005405683
_cell_length_a     7.48118
_cell_length_b     7.48118
_cell_length_c     7.48118
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       322.32025
_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 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.25000 0.75000 0.50000 1.00000
  Pb2 Pb 0.50000 0.75000 0.25000 1.00000
  Pb3 Pb 0.25000 0.50000 0.75000 1.00000
  Pb4 Pb 0.75000 0.25000 0.50000 1.00000
  Pb5 Pb 0.50000 0.25000 0.75000 1.00000
  Pb6 Pb 0.75000 0.50000 0.25000 1.00000
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