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K3Tl3PbI8

Alexandria ALEX

Alex-ID: agm048022855 · Space group: R-3m (#166)

Basic Information

Formula
K3Tl3PbI8
Alex-ID
agm048022855
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
718.07
ų
Cell a
10.0221
Å
Cell b
10.0221
Å
Cell c
10.0221
Å
α angle
60.39
°
β angle
60.39
°
γ angle
60.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Tl3PbI8
K
3.00 · 20.0%
Tl
3.00 · 20.0%
Pb
1.00 · 6.7%
I
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0035
eV/atom
Formation energy
-0.9894
eV/atom
Corrected total energy
-41.3560
eV
Raw total energy
-41.3560
eV

Electronic Structure

Indirect band gap
2.9686
eV
Direct band gap
3.1098
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_63_spg5

Decomposition

K6PbI8 K2PbI4 TlI

Computed at

2024-09-26 09:56:06.240652

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: agm048022855).

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 agm048022855
data_agm048022855
_cell_length_a     10.02208
_cell_length_b     10.02208
_cell_length_c     10.02208
_cell_angle_alpha  60.38942
_cell_angle_beta   60.38942
_cell_angle_gamma  60.38942
_cell_volume       718.06988
_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 0.50000 0.50000 1.00000
  K2 K 0.50000 0.00000 0.50000 1.00000
  K3 K 0.50000 0.50000 0.00000 1.00000
  Tl1 Tl 0.50000 0.00000 0.00000 1.00000
  Tl2 Tl 0.00000 0.50000 0.00000 1.00000
  Tl3 Tl 0.00000 0.00000 0.50000 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  I1 I 0.74960 0.74960 0.74960 1.00000
  I2 I 0.25040 0.25040 0.25040 1.00000
  I3 I 0.76853 0.23141 0.23141 1.00000
  I4 I 0.23147 0.76859 0.76859 1.00000
  I5 I 0.23141 0.76853 0.23141 1.00000
  I6 I 0.76859 0.23147 0.76859 1.00000
  I7 I 0.23141 0.23141 0.76853 1.00000
  I8 I 0.76859 0.76859 0.23147 1.00000
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