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K3Na3PbI8

Alexandria ALEX

Alex-ID: agm004702011 · Space group: R-3m (#166)

Basic Information

Formula
K3Na3PbI8
Alex-ID
agm004702011
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
639.34
ų
Cell a
9.5239
Å
Cell b
9.5247
Å
Cell c
9.8212
Å
α angle
119.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Na3PbI8
K
3.00 · 20.0%
Na
3.00 · 20.0%
Pb
1.00 · 6.7%
I
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0055
eV/atom
Formation energy
-1.2246
eV/atom
Corrected total energy
-41.7426
eV
Raw total energy
-41.7426
eV

Electronic Structure

Indirect band gap
3.2594
eV
Direct band gap
3.4700
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

K6PbI8 K2PbI4 NaI

Computed at

2023-02-09 00:42:37.771025

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: agm004702011).

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 agm004702011
data_agm004702011
_cell_length_a     9.52387
_cell_length_b     9.52469
_cell_length_c     9.82123
_cell_angle_alpha  119.00059
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99715
_cell_volume       639.33866
_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 0.00000 0.50000 0.00000 1.00000
  K3 K 0.50000 0.50000 0.00000 1.00000
  Na1 Na 0.50000 0.00000 0.50000 1.00000
  Na2 Na 0.50000 0.50000 0.50000 1.00000
  Na3 Na 0.00000 0.50000 0.50000 1.00000
  Pb1 Pb 0.00000 0.00000 0.50000 1.00000
  I1 I 0.25807 0.51614 0.27480 1.00000
  I2 I 0.74193 0.48386 0.72520 1.00000
  I3 I 0.76042 0.52084 0.27750 1.00000
  I4 I 0.23958 0.47916 0.72250 1.00000
  I5 I 0.76019 0.01706 0.27757 1.00000
  I6 I 0.23981 0.98294 0.72243 1.00000
  I7 I 0.25687 0.01706 0.27757 1.00000
  I8 I 0.74313 0.98294 0.72243 1.00000
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