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K6Na12Pb

Alexandria ALEX

Alex-ID: agm006113136 · Space group: R-3m (#166)

Basic Information

Formula
K6Na12Pb
Alex-ID
agm006113136
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
877.91
ų
Cell a
9.8693
Å
Cell b
9.8693
Å
Cell c
9.8693
Å
α angle
75.02
°
β angle
75.02
°
γ angle
75.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K6Na12Pb
K
6.00 · 31.6%
Na
12.00 · 63.2%
Pb
1.00 · 5.3%

Energy & Stability

Energy above hull
0.0329
eV/atom
Formation energy
-0.0024
eV/atom
Corrected total energy
-26.1962
eV
Raw total energy
-26.1962
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.1865
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_145_spg166

Decomposition

Na15Pb4 KNa2 K

Computed at

2023-08-26 02:48:06.200013

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: agm006113136).

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 agm006113136
data_agm006113136
_cell_length_a     9.86932
_cell_length_b     9.86933
_cell_length_c     9.86933
_cell_angle_alpha  75.01617
_cell_angle_beta   75.01617
_cell_angle_gamma  75.01618
_cell_volume       877.91494
_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
  K1 K 0.27066 0.27153 0.65642 1.00000
  K2 K 0.72847 0.34358 0.72934 1.00000
  K3 K 0.34358 0.72934 0.72847 1.00000
  K4 K 0.72934 0.72847 0.34358 1.00000
  K5 K 0.27153 0.65642 0.27066 1.00000
  K6 K 0.65642 0.27066 0.27153 1.00000
  Na1 Na 0.65044 0.96371 0.64990 1.00000
  Na2 Na 0.96371 0.64990 0.65044 1.00000
  Na3 Na 0.64990 0.65044 0.96371 1.00000
  Na4 Na 0.34956 0.03629 0.35010 1.00000
  Na5 Na 0.03629 0.35010 0.34956 1.00000
  Na6 Na 0.35010 0.34956 0.03629 1.00000
  Na7 Na 0.00610 0.00663 0.67375 1.00000
  Na8 Na 0.32625 0.99390 0.99337 1.00000
  Na9 Na 0.99337 0.32625 0.99390 1.00000
  Na10 Na 0.99390 0.99337 0.32625 1.00000
  Na11 Na 0.67375 0.00610 0.00663 1.00000
  Na12 Na 0.00663 0.67375 0.00610 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
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