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K2In(PbO3)2

Alexandria ALEX

Alex-ID: agm034641012 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
K2In(PbO3)2
Alex-ID
agm034641012
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
195.92
ų
Cell a
5.9457
Å
Cell b
5.9457
Å
Cell c
6.6810
Å
α angle
81.62
°
β angle
98.38
°
γ angle
60.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2In(PbO3)2
K
2.00 · 18.2%
In
1.00 · 9.1%
Pb
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0304
eV/atom
Formation energy
-1.6332
eV/atom
Corrected total energy
-60.1050
eV
Raw total energy
-55.8913
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4661
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

K2PbO3 K(PbO2)4 K2In2PbO6 Pb3O4

Computed at

2025-01-29 00:39:25

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: agm034641012).

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 agm034641012
data_agm034641012
_cell_length_a     5.94572
_cell_length_b     5.94572
_cell_length_c     6.68103
_cell_angle_alpha  81.62058
_cell_angle_beta   98.37942
_cell_angle_gamma  60.11643
_cell_volume       195.92278
_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 0.83355 0.83355 0.50000 1.00000
  K2 K 0.16645 0.16645 0.50000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.33481 0.33481 0.00000 1.00000
  Pb2 Pb 0.66519 0.66519 0.00000 1.00000
  O1 O 0.26114 0.73886 0.82170 1.00000
  O2 O 0.61321 0.05304 0.81967 1.00000
  O3 O 0.73886 0.26114 0.17830 1.00000
  O4 O 0.94696 0.38679 0.81967 1.00000
  O5 O 0.38679 0.94696 0.18033 1.00000
  O6 O 0.05304 0.61321 0.18033 1.00000
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