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K2In2Pb3

Alexandria ALEX

Alex-ID: agm005555751 · Space group: C2/m (#12)

Basic Information

Formula
K2In2Pb3
Alex-ID
agm005555751
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
248.35
ų
Cell a
5.4190
Å
Cell b
6.6602
Å
Cell c
7.8519
Å
α angle
104.94
°
β angle
90.00
°
γ angle
114.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2In2Pb3
K
2.00 · 28.6%
In
2.00 · 28.6%
Pb
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0878
eV/atom
Formation energy
-0.0760
eV/atom
Corrected total energy
-19.4008
eV
Raw total energy
-19.4008
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0584
eV
DOS at Fermi level
3.0352
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_22_spg12

Decomposition

KIn4 KPb2

Computed at

2023-06-07 07:27:57.980421

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: agm005555751).

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 agm005555751
data_agm005555751
_cell_length_a     5.41897
_cell_length_b     6.66016
_cell_length_c     7.85188
_cell_angle_alpha  104.93705
_cell_angle_beta   90.00000
_cell_angle_gamma  114.00524
_cell_volume       248.35475
_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 0.62383 0.24766 0.34948 1.00000
  K2 K 0.37617 0.75234 0.65052 1.00000
  In1 In 0.09294 0.18587 0.67789 1.00000
  In2 In 0.90706 0.81413 0.32211 1.00000
  Pb1 Pb 0.31144 0.62287 0.10819 1.00000
  Pb2 Pb 0.00000 0.00000 0.00000 1.00000
  Pb3 Pb 0.68856 0.37713 0.89181 1.00000
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