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KLiPb4

Alexandria ALEX

Alex-ID: agm005884635 · Space group: Pmma (#51)

Basic Information

Formula
KLiPb4
Alex-ID
agm005884635
Elements
3
Sites
12
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
377.02
ų
Cell a
4.7983
Å
Cell b
8.3511
Å
Cell c
9.4088
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KLiPb4
K
2.00 · 16.7%
Li
2.00 · 16.7%
Pb
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0466
eV/atom
Formation energy
-0.1378
eV/atom
Corrected total energy
-37.3523
eV
Raw total energy
-37.3523
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
5.3912
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_6_spg51

Decomposition

LiPb KPb2 Pb

Computed at

2023-07-29 01:54:53.152366

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: agm005884635).

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 agm005884635
data_agm005884635
_cell_length_a     4.79826
_cell_length_b     8.35111
_cell_length_c     9.40885
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       377.02002
_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 0.61477 0.75000 1.00000
  K2 K 0.00000 0.38523 0.25000 1.00000
  Li1 Li 0.00000 0.19804 0.75000 1.00000
  Li2 Li 0.00000 0.80196 0.25000 1.00000
  Pb1 Pb 0.00000 0.00000 0.50000 1.00000
  Pb2 Pb 0.00000 0.00000 0.00000 1.00000
  Pb3 Pb 0.50000 0.95126 0.75000 1.00000
  Pb4 Pb 0.50000 0.04874 0.25000 1.00000
  Pb5 Pb 0.50000 0.69964 0.07024 1.00000
  Pb6 Pb 0.50000 0.30036 0.92976 1.00000
  Pb7 Pb 0.50000 0.69964 0.42976 1.00000
  Pb8 Pb 0.50000 0.30036 0.57024 1.00000
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