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K(LiPb2)4

Alexandria ALEX

Alex-ID: agm006078751 · Space group: I4/mmm (#139)

Basic Information

Formula
K(LiPb2)4
Alex-ID
agm006078751
Elements
3
Sites
13
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
360.35
ų
Cell a
6.3276
Å
Cell b
8.1828
Å
Cell c
8.1828
Å
α angle
81.40
°
β angle
67.25
°
γ angle
67.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(LiPb2)4
K
1.00 · 7.7%
Li
4.00 · 30.8%
Pb
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0132
eV/atom
Formation energy
-0.1911
eV/atom
Corrected total energy
-40.9085
eV
Raw total energy
-40.9085
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6970
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_2_spg139

Decomposition

LiPb KPb2 Pb

Computed at

2023-08-30 13:05:04.018459

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: agm006078751).

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 agm006078751
data_agm006078751
_cell_length_a     6.32758
_cell_length_b     8.18282
_cell_length_c     8.18282
_cell_angle_alpha  81.40268
_cell_angle_beta   67.25451
_cell_angle_gamma  67.25451
_cell_volume       360.34882
_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
  Li1 Li 0.00000 0.00000 0.50000 1.00000
  Li2 Li 0.50000 0.00000 0.50000 1.00000
  Li3 Li 0.00000 0.50000 0.00000 1.00000
  Li4 Li 0.50000 0.50000 0.00000 1.00000
  Pb1 Pb 0.00000 0.34603 0.65397 1.00000
  Pb2 Pb 1.00000 0.65397 0.34603 1.00000
  Pb3 Pb 0.34603 0.65397 0.65397 1.00000
  Pb4 Pb 0.65397 0.34603 0.34603 1.00000
  Pb5 Pb 0.50000 0.77510 0.22490 1.00000
  Pb6 Pb 0.50000 0.22490 0.77510 1.00000
  Pb7 Pb 0.27510 0.22490 0.22490 1.00000
  Pb8 Pb 0.72490 0.77510 0.77510 1.00000
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