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Tl2In2PbI6

Alexandria ALEX

Alex-ID: agm034630574 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Tl2In2PbI6
Alex-ID
agm034630574
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
505.02
ų
Cell a
8.4611
Å
Cell b
8.4611
Å
Cell c
8.4395
Å
α angle
80.11
°
β angle
99.89
°
γ angle
62.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2In2PbI6
Tl
2.00 · 18.2%
In
2.00 · 18.2%
Pb
1.00 · 9.1%
I
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0198
eV/atom
Formation energy
-0.5745
eV/atom
Corrected total energy
-29.6004
eV
Raw total energy
-29.6004
eV

Electronic Structure

Indirect band gap
1.9251
eV
Direct band gap
1.9285
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_0_spg12

Decomposition

Tl3In3PbI8 PbI2

Computed at

2024-12-05 08:20:48

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: agm034630574).

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 agm034630574
data_agm034630574
_cell_length_a     8.46111
_cell_length_b     8.46111
_cell_length_c     8.43948
_cell_angle_alpha  80.10520
_cell_angle_beta   99.89480
_cell_angle_gamma  62.38244
_cell_volume       505.01689
_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
  Tl1 Tl 0.33658 0.33658 0.50000 1.00000
  Tl2 Tl 0.66342 0.66342 0.50000 1.00000
  In1 In 0.82508 0.82508 0.00000 1.00000
  In2 In 0.17492 0.17492 0.00000 1.00000
  Pb1 Pb 0.00000 0.00000 0.50000 1.00000
  I1 I 0.21699 0.78301 0.24961 1.00000
  I2 I 0.60746 0.07724 0.26069 1.00000
  I3 I 0.78301 0.21699 0.75039 1.00000
  I4 I 0.92276 0.39254 0.26069 1.00000
  I5 I 0.39254 0.92276 0.73931 1.00000
  I6 I 0.07724 0.60746 0.73931 1.00000
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