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K2AgPbI5

Alexandria ALEX

Alex-ID: agm005160982 · Space group: Cmc2_1 (#36)

Basic Information

Formula
K2AgPbI5
Alex-ID
agm005160982
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
752.01
ų
Cell a
4.7587
Å
Cell b
10.6638
Å
Cell c
15.2023
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2AgPbI5
K
4.00 · 22.2%
Ag
2.00 · 11.1%
Pb
2.00 · 11.1%
I
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0084
eV/atom
Formation energy
-0.9294
eV/atom
Corrected total energy
-49.7579
eV
Raw total energy
-49.7579
eV

Electronic Structure

Indirect band gap
2.1533
eV
Direct band gap
2.1533
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_224_spg36

Decomposition

AgI K2PbI4

Computed at

2023-01-07 23:42:47.338184

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: agm005160982).

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 agm005160982
data_agm005160982
_cell_length_a     4.75875
_cell_length_b     10.66381
_cell_length_c     15.20229
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.89270
_cell_volume       752.01252
_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 0.87852 0.75703 0.82810 1.00000
  K2 K 0.10720 0.21440 0.68171 1.00000
  K3 K 0.12148 0.24297 0.32810 1.00000
  K4 K 0.89280 0.78560 0.18171 1.00000
  Ag1 Ag 0.55521 0.11042 0.93330 1.00000
  Ag2 Ag 0.44479 0.88958 0.43330 1.00000
  Pb1 Pb 0.79417 0.58834 0.52434 1.00000
  Pb2 Pb 0.20583 0.41166 0.02434 1.00000
  I1 I 0.35834 0.71667 0.00806 1.00000
  I2 I 0.69762 0.39524 0.87426 1.00000
  I3 I 0.49707 0.99413 0.76722 1.00000
  I4 I 0.28660 0.57321 0.67206 1.00000
  I5 I 0.95325 0.90651 0.53492 1.00000
  I6 I 0.64166 0.28333 0.50806 1.00000
  I7 I 0.30238 0.60476 0.37426 1.00000
  I8 I 0.50293 0.00587 0.26722 1.00000
  I9 I 0.71340 0.42679 0.17206 1.00000
  I10 I 0.04675 0.09349 0.03492 1.00000
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