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KTlPbI4

Alexandria ALEX

Alex-ID: agm005058932 · Space group: I4mm (#107)

Basic Information

Formula
KTlPbI4
Alex-ID
agm005058932
Elements
4
Sites
7
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
353.54
ų
Cell a
6.3043
Å
Cell b
6.3043
Å
Cell c
9.9499
Å
α angle
108.47
°
β angle
108.47
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTlPbI4
K
1.00 · 14.3%
Tl
1.00 · 14.3%
Pb
1.00 · 14.3%
I
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0881
eV/atom
Formation energy
-0.8078
eV/atom
Corrected total energy
-19.0320
eV
Raw total energy
-19.0320
eV

Electronic Structure

Indirect band gap
1.8437
eV
Direct band gap
1.8551
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_88_spg107

Decomposition

Tl6PbI8 K2PbI4 PbI2

Computed at

2022-08-08 17:28:37.185107

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: agm005058932).

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 agm005058932
data_agm005058932
_cell_length_a     6.30434
_cell_length_b     6.30434
_cell_length_c     9.94986
_cell_angle_alpha  108.46984
_cell_angle_beta   108.46984
_cell_angle_gamma  90.00000
_cell_volume       353.54344
_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 0.62917 0.62917 0.25835 1.00000
  Tl1 Tl 0.35955 0.35955 0.71910 1.00000
  Pb1 Pb 0.99686 0.99686 0.99371 1.00000
  I1 I 0.00515 0.50515 0.01030 1.00000
  I2 I 0.50515 0.00515 0.01030 1.00000
  I3 I 0.82251 0.82251 0.64503 1.00000
  I4 I 0.18161 0.18161 0.36321 1.00000
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