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K3Na7Pb2

Alexandria ALEX

Alex-ID: agm024342846 · Space group: R-3m (#166)

Basic Information

Formula
K3Na7Pb2
Alex-ID
agm024342846
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
496.88
ų
Cell a
12.2908
Å
Cell b
12.2908
Å
Cell c
12.2908
Å
α angle
33.25
°
β angle
33.25
°
γ angle
33.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Na7Pb2
K
3.00 · 25.0%
Na
7.00 · 58.3%
Pb
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0644
eV/atom
Formation energy
-0.0422
eV/atom
Corrected total energy
-20.4634
eV
Raw total energy
-20.4634
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1244
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_78_spg166

Decomposition

Na15Pb4 K KPb

Computed at

2025-05-17 04:08:43

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: agm024342846).

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 agm024342846
data_agm024342846
_cell_length_a     12.29081
_cell_length_b     12.29081
_cell_length_c     12.29081
_cell_angle_alpha  33.24825
_cell_angle_beta   33.24825
_cell_angle_gamma  33.24825
_cell_volume       496.87822
_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 0.00000 0.00000 0.00000 1.00000
  K2 K 0.14472 0.14472 0.14472 1.00000
  K3 K 0.85528 0.85528 0.85528 1.00000
  Na1 Na 0.50000 0.50000 0.50000 1.00000
  Na2 Na 0.07655 0.57452 0.57452 1.00000
  Na3 Na 0.57452 0.57452 0.07655 1.00000
  Na4 Na 0.57452 0.07655 0.57452 1.00000
  Na5 Na 0.92345 0.42548 0.42548 1.00000
  Na6 Na 0.42548 0.92345 0.42548 1.00000
  Na7 Na 0.42548 0.42548 0.92345 1.00000
  Pb1 Pb 0.33257 0.33257 0.33257 1.00000
  Pb2 Pb 0.66743 0.66743 0.66743 1.00000
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