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K3(InPb)4

Alexandria ALEX

Alex-ID: agm005702845 · Space group: Immm (#71)

Basic Information

Formula
K3(InPb)4
Alex-ID
agm005702845
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
383.18
ų
Cell a
5.7900
Å
Cell b
7.6794
Å
Cell c
9.8687
Å
α angle
112.90
°
β angle
107.06
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3(InPb)4
K
3.00 · 27.3%
In
4.00 · 36.4%
Pb
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0672
eV/atom
Formation energy
-0.0877
eV/atom
Corrected total energy
-30.1832
eV
Raw total energy
-30.1832
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8346
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_53_spg71

Decomposition

KIn4 KPb2

Computed at

2023-06-29 20:17:05.637027

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: agm005702845).

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 agm005702845
data_agm005702845
_cell_length_a     5.79003
_cell_length_b     7.67940
_cell_length_c     9.86866
_cell_angle_alpha  112.89730
_cell_angle_beta   107.05892
_cell_angle_gamma  90.00000
_cell_volume       383.18023
_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 0.12698 0.12698 0.25396 1.00000
  K2 K 0.87302 0.87302 0.74604 1.00000
  K3 K 0.00000 0.50000 0.00000 1.00000
  In1 In 0.32805 0.12828 0.65610 1.00000
  In2 In 0.67195 0.47218 0.34390 1.00000
  In3 In 0.67195 0.87172 0.34390 1.00000
  In4 In 0.32805 0.52782 0.65610 1.00000
  Pb1 Pb 0.20661 0.70661 0.41322 1.00000
  Pb2 Pb 0.79339 0.29339 0.58678 1.00000
  Pb3 Pb 0.50000 0.80684 1.00000 1.00000
  Pb4 Pb 0.50000 0.19316 0.00000 1.00000
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