Navigation

HEAS Data Platform · Materials Science Database

K8In6Pb

Alexandria ALEX

Alex-ID: agm072142047 · Space group: R-3 (#148)

Basic Information

Formula
K8In6Pb
Alex-ID
agm072142047
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
697.35
ų
Cell a
8.8782
Å
Cell b
8.8782
Å
Cell c
8.8782
Å
α angle
87.18
°
β angle
87.18
°
γ angle
87.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K8In6Pb
K
8.00 · 53.3%
In
6.00 · 40.0%
Pb
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0884
eV/atom
Formation energy
-0.0399
eV/atom
Corrected total energy
-29.7415
eV
Raw total energy
-29.7415
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.3674
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_61_spg2

Decomposition

K8In11 K KPb

Computed at

2024-10-06 14:58:36.135109

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: agm072142047).

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 agm072142047
data_agm072142047
_cell_length_a     8.87823
_cell_length_b     8.87823
_cell_length_c     8.87823
_cell_angle_alpha  87.18412
_cell_angle_beta   87.18412
_cell_angle_gamma  87.18412
_cell_volume       697.35362
_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 0.22168 0.22168 0.22168 1.00000
  K2 K 0.77832 0.77832 0.77832 1.00000
  K3 K 0.77599 0.07978 0.35174 1.00000
  K4 K 0.35174 0.77599 0.07978 1.00000
  K5 K 0.07978 0.35174 0.77599 1.00000
  K6 K 0.22401 0.92022 0.64826 1.00000
  K7 K 0.64826 0.22401 0.92022 1.00000
  K8 K 0.92022 0.64826 0.22401 1.00000
  In1 In 0.26252 0.55349 0.45061 1.00000
  In2 In 0.45061 0.26252 0.55349 1.00000
  In3 In 0.55349 0.45061 0.26252 1.00000
  In4 In 0.73748 0.44651 0.54939 1.00000
  In5 In 0.54939 0.73748 0.44651 1.00000
  In6 In 0.44651 0.54939 0.73748 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
Get direct link