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K(LiPb)2

Alexandria ALEX

Alex-ID: agm003394615 · Space group: Fddd (#70)

Basic Information

Formula
K(LiPb)2
Alex-ID
agm003394615
Elements
3
Sites
10
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
298.64
ų
Cell a
5.7352
Å
Cell b
6.6706
Å
Cell c
9.0993
Å
α angle
82.33
°
β angle
71.56
°
γ angle
64.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(LiPb)2
K
2.00 · 20.0%
Li
4.00 · 40.0%
Pb
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1473
eV/atom
Formation energy
-0.1362
eV/atom
Corrected total energy
-26.0554
eV
Raw total energy
-26.0554
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0300
eV
DOS at Fermi level
4.0226
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1397_spg70

Decomposition

Li2Pb K3LiPb4 Li8Pb3

Computed at

2022-02-11 02:16:41.082330

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: agm003394615).

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 agm003394615
data_agm003394615
_cell_length_a     5.73521
_cell_length_b     6.67064
_cell_length_c     9.09930
_cell_angle_alpha  82.33406
_cell_angle_beta   71.55853
_cell_angle_gamma  64.73219
_cell_volume       298.64320
_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 0.87629 0.74943 0.24962 1.00000
  K2 K 0.12371 0.25057 0.75038 1.00000
  Li1 Li 0.48780 0.74899 0.02697 1.00000
  Li2 Li 0.73574 0.25048 0.52669 1.00000
  Li3 Li 0.51220 0.25101 0.97303 1.00000
  Li4 Li 0.26426 0.74952 0.47331 1.00000
  Pb1 Pb 0.56132 0.37931 0.24964 1.00000
  Pb2 Pb 0.80880 0.88052 0.74937 1.00000
  Pb3 Pb 0.19120 0.11948 0.25063 1.00000
  Pb4 Pb 0.43868 0.62069 0.75036 1.00000
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