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KInPb3

Alexandria ALEX

Alex-ID: agm005809035 · Space group: F222 (#22)

Basic Information

Formula
KInPb3
Alex-ID
agm005809035
Elements
3
Sites
10
Space group
F222 (#22)
Crystal system
orthorhombic
Volume
421.42
ų
Cell a
5.6857
Å
Cell b
5.6857
Å
Cell c
14.6172
Å
α angle
96.60
°
β angle
96.60
°
γ angle
114.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KInPb3
K
2.00 · 20.0%
In
2.00 · 20.0%
Pb
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1958
eV/atom
Formation energy
0.0778
eV/atom
Corrected total energy
-29.2156
eV
Raw total energy
-29.2156
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0234
eV
DOS at Fermi level
4.4679
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_8129_spg22

Decomposition

KPb2 Pb In

Computed at

2023-07-04 10:03:30.057290

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: agm005809035).

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 agm005809035
data_agm005809035
_cell_length_a     5.68571
_cell_length_b     5.68571
_cell_length_c     14.61721
_cell_angle_alpha  96.59832
_cell_angle_beta   96.59832
_cell_angle_gamma  114.15291
_cell_volume       421.42131
_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 0.00000 0.00000 0.00000 1.00000
  K2 K 0.25000 0.75000 0.50000 1.00000
  In1 In 0.69921 0.19921 0.39843 1.00000
  In2 In 0.80079 0.30079 0.60157 1.00000
  Pb1 Pb 0.70232 0.03802 0.77498 1.00000
  Pb2 Pb 0.26304 0.92734 0.22502 1.00000
  Pb3 Pb 0.96198 0.29768 0.22502 1.00000
  Pb4 Pb 0.07266 0.73696 0.77498 1.00000
  Pb5 Pb 0.35171 0.35171 0.70341 1.00000
  Pb6 Pb 0.64829 0.64829 0.29659 1.00000
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