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KTl2(InI2)3

Alexandria ALEX

Alex-ID: agm044407183 · Space group: C2/m (#12)

Basic Information

Formula
KTl2(InI2)3
Alex-ID
agm044407183
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
529.44
ų
Cell a
8.6580
Å
Cell b
8.6580
Å
Cell c
8.6520
Å
α angle
80.44
°
β angle
99.56
°
γ angle
59.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTl2(InI2)3
K
1.00 · 8.3%
Tl
2.00 · 16.7%
In
3.00 · 25.0%
I
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0053
eV/atom
Formation energy
-0.6859
eV/atom
Corrected total energy
-31.6755
eV
Raw total energy
-31.6755
eV

Electronic Structure

Indirect band gap
2.0993
eV
Direct band gap
2.1287
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_505_spg12

Decomposition

KTlI2 TlI InI

Computed at

2025-01-18 10:00:00

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: agm044407183).

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 agm044407183
data_agm044407183
_cell_length_a     8.65802
_cell_length_b     8.65802
_cell_length_c     8.65197
_cell_angle_alpha  80.44034
_cell_angle_beta   99.55966
_cell_angle_gamma  59.94545
_cell_volume       529.43836
_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
  Tl1 Tl 0.33279 0.33279 0.00000 1.00000
  Tl2 Tl 0.66721 0.66721 0.00000 1.00000
  In1 In 0.16513 0.16513 0.50000 1.00000
  In2 In 0.83487 0.83487 0.50000 1.00000
  In3 In 0.50000 0.50000 0.50000 1.00000
  I1 I 0.41798 0.91553 0.25336 1.00000
  I2 I 0.24952 0.75048 0.74795 1.00000
  I3 I 0.58202 0.08447 0.74664 1.00000
  I4 I 0.08447 0.58202 0.25336 1.00000
  I5 I 0.75048 0.24952 0.25205 1.00000
  I6 I 0.91553 0.41798 0.74664 1.00000
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