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K2Li2PbO4

Alexandria ALEX

Alex-ID: agm011494471 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
K2Li2PbO4
Alex-ID
agm011494471
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
135.92
ų
Cell a
6.3870
Å
Cell b
6.3870
Å
Cell c
8.6473
Å
α angle
49.37
°
β angle
130.63
°
γ angle
148.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Li2PbO4
K
2.00 · 22.2%
Li
2.00 · 22.2%
Pb
1.00 · 11.1%
O
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.7631
eV/atom
Corrected total energy
-45.4412
eV
Raw total energy
-42.6321
eV

Electronic Structure

Indirect band gap
1.3423
eV
Direct band gap
1.4367
eV
DOS at Fermi level
-0.0004
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_24_spg12

Decomposition

KLi3PbO4 K4PbO4

Computed at

2024-12-28 03:10:24

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: agm011494471).

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 agm011494471
data_agm011494471
_cell_length_a     6.38695
_cell_length_b     6.38695
_cell_length_c     8.64727
_cell_angle_alpha  49.36912
_cell_angle_beta   130.63088
_cell_angle_gamma  148.44384
_cell_volume       135.92122
_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 0.15389 0.84611 0.25890 1.00000
  K2 K 0.84611 0.15389 0.74110 1.00000
  Li1 Li 0.66513 0.33487 0.87349 1.00000
  Li2 Li 0.33487 0.66513 0.12651 1.00000
  Pb1 Pb 0.00000 0.00000 0.50000 1.00000
  O1 O 0.21887 0.78113 0.81982 1.00000
  O2 O 0.78113 0.21887 0.18018 1.00000
  O3 O 0.44534 0.55466 0.61369 1.00000
  O4 O 0.55466 0.44534 0.38631 1.00000
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