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K2In4Pb5

Alexandria ALEX

Alex-ID: agm005667532 · Space group: Fmmm (#69)

Basic Information

Formula
K2In4Pb5
Alex-ID
agm005667532
Elements
3
Sites
11
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
393.10
ų
Cell a
7.0481
Å
Cell b
6.8656
Å
Cell c
10.1004
Å
α angle
79.68
°
β angle
69.58
°
γ angle
59.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2In4Pb5
K
2.00 · 18.2%
In
4.00 · 36.4%
Pb
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0900
eV/atom
Formation energy
-0.0173
eV/atom
Corrected total energy
-32.0146
eV
Raw total energy
-32.0146
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0687
eV
DOS at Fermi level
4.2926
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_154_spg69

Decomposition

KPb2 Pb In

Computed at

2023-06-21 19:40:32.686928

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: agm005667532).

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 agm005667532
data_agm005667532
_cell_length_a     7.04815
_cell_length_b     6.86564
_cell_length_c     10.10037
_cell_angle_alpha  79.68323
_cell_angle_beta   69.57963
_cell_angle_gamma  59.11666
_cell_volume       393.09876
_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 0.87245 1.00000 0.25510 1.00000
  K2 K 0.12755 0.00000 0.74490 1.00000
  In1 In 0.50153 0.27455 0.72239 1.00000
  In2 In 0.49847 0.72545 0.27761 1.00000
  In3 In 0.22392 0.27455 0.27761 1.00000
  In4 In 0.77608 0.72545 0.72239 1.00000
  Pb1 Pb 0.50000 0.00000 0.00000 1.00000
  Pb2 Pb 0.00000 0.50000 0.00000 1.00000
  Pb3 Pb 0.50000 0.50000 0.00000 1.00000
  Pb4 Pb 0.25000 0.50000 0.50000 1.00000
  Pb5 Pb 0.75000 0.50000 0.50000 1.00000
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