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KIn2PbI5

Alexandria ALEX

Alex-ID: agm005163418 · Space group: Cmc2_1 (#36)

Basic Information

Formula
KIn2PbI5
Alex-ID
agm005163418
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
865.30
ų
Cell a
4.7567
Å
Cell b
10.4764
Å
Cell c
17.8296
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KIn2PbI5
K
2.00 · 11.1%
In
4.00 · 22.2%
Pb
2.00 · 11.1%
I
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0326
eV/atom
Formation energy
-0.7128
eV/atom
Corrected total energy
-49.0315
eV
Raw total energy
-49.0315
eV

Electronic Structure

Indirect band gap
1.8522
eV
Direct band gap
1.9138
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_210_spg36

Decomposition

InI K2PbI4 PbI2

Computed at

2023-01-09 11:45:12.454127

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: agm005163418).

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 agm005163418
data_agm005163418
_cell_length_a     4.75667
_cell_length_b     10.47642
_cell_length_c     17.82963
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.12157
_cell_volume       865.30332
_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 0.55856 0.11712 0.93567 1.00000
  K2 K 0.44144 0.88288 0.43567 1.00000
  In1 In 0.85979 0.71957 0.75459 1.00000
  In2 In 0.06372 0.12745 0.65326 1.00000
  In3 In 0.14021 0.28043 0.25459 1.00000
  In4 In 0.93628 0.87255 0.15326 1.00000
  Pb1 Pb 0.75209 0.50418 0.53836 1.00000
  Pb2 Pb 0.24791 0.49582 0.03836 1.00000
  I1 I 0.40358 0.80716 0.02144 1.00000
  I2 I 0.73075 0.46151 0.91383 1.00000
  I3 I 0.47756 0.95512 0.76728 1.00000
  I4 I 0.24309 0.48618 0.66811 1.00000
  I5 I 0.91095 0.82190 0.57142 1.00000
  I6 I 0.59642 0.19284 0.52144 1.00000
  I7 I 0.26925 0.53849 0.41383 1.00000
  I8 I 0.52244 0.04488 0.26728 1.00000
  I9 I 0.75691 0.51382 0.16811 1.00000
  I10 I 0.08905 0.17810 0.07142 1.00000
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