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KInPb

Alexandria ALEX

Alex-ID: agm003085299 · Space group: Pnma (#62)

Basic Information

Formula
KInPb
Alex-ID
agm003085299
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
413.23
ų
Cell a
8.8557
Å
Cell b
5.3423
Å
Cell c
8.7345
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KInPb
Pb
4.00 · 33.3%
K
4.00 · 33.3%
In
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0160
eV/atom
Formation energy
-0.1630
eV/atom
Corrected total energy
-32.2766
eV
Raw total energy
-32.2766
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1653
eV
DOS at Fermi level
1.2594
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_23_spg62

Decomposition

KInPb

Computed at

2015-07-02 16:05:30

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: agm003085299).

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 agm003085299
data_agm003085299
_cell_length_a     8.85568
_cell_length_b     5.34233
_cell_length_c     8.73453
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       413.23019
_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
  Pb1 Pb 0.82355 0.25000 0.09248 1.00000
  Pb2 Pb 0.67645 0.75000 0.59248 1.00000
  Pb3 Pb 0.17645 0.75000 0.90752 1.00000
  Pb4 Pb 0.32355 0.25000 0.40752 1.00000
  K1 K 0.00036 0.25000 0.68296 1.00000
  K2 K 0.49964 0.75000 0.18296 1.00000
  K3 K 0.99964 0.75000 0.31704 1.00000
  K4 K 0.50036 0.25000 0.81704 1.00000
  In1 In 0.17194 0.25000 0.09049 1.00000
  In2 In 0.32806 0.75000 0.59049 1.00000
  In3 In 0.82806 0.75000 0.90951 1.00000
  In4 In 0.67194 0.25000 0.40951 1.00000
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