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K3Na2Pb

Alexandria ALEX

Alex-ID: agm031733596 · Space group: C2/m (#12)

Basic Information

Formula
K3Na2Pb
Alex-ID
agm031733596
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
575.12
ų
Cell a
7.0850
Å
Cell b
7.0850
Å
Cell c
15.9978
Å
α angle
77.97
°
β angle
102.03
°
γ angle
132.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Na2Pb
K
6.00 · 50.0%
Na
4.00 · 33.3%
Pb
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0670
eV/atom
Formation energy
-0.0281
eV/atom
Corrected total energy
-19.6434
eV
Raw total energy
-19.6434
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
5.5629
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2588_spg12

Decomposition

Na15Pb4 K KPb

Computed at

2025-04-14 04:29:24

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: agm031733596).

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 agm031733596
data_agm031733596
_cell_length_a     7.08497
_cell_length_b     7.08497
_cell_length_c     15.99781
_cell_angle_alpha  77.97298
_cell_angle_beta   102.02702
_cell_angle_gamma  132.65363
_cell_volume       575.11714
_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 0.33586 0.66414 0.56355 1.00000
  K2 K 0.65723 0.34277 0.89630 1.00000
  K3 K 0.08183 0.91817 0.25596 1.00000
  K4 K 0.91817 0.08183 0.74404 1.00000
  K5 K 0.34277 0.65723 0.10370 1.00000
  K6 K 0.66414 0.33586 0.43645 1.00000
  Na1 Na 0.00000 0.00000 0.50000 1.00000
  Na2 Na 0.19259 0.80741 0.73301 1.00000
  Na3 Na 0.80741 0.19259 0.26699 1.00000
  Na4 Na 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.38072 0.61928 0.34667 1.00000
  Pb2 Pb 0.61928 0.38072 0.65333 1.00000
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