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K3TiI6

Alexandria ALEX

Alex-ID: agm003579321 · Space group: P2_1/c (#14)

Basic Information

Formula
K3TiI6
Alex-ID
agm003579321
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
865.16
ų
Cell a
8.2325
Å
Cell b
8.7764
Å
Cell c
11.9749
Å
α angle
90.00
°
β angle
90.64
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3TiI6
K
6.00 · 30.0%
Ti
2.00 · 10.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0471
eV/atom
Formation energy
-1.1560
eV/atom
Corrected total energy
-64.1237
eV
Raw total energy
-64.1237
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0151
eV
DOS at Fermi level
13.6262
Total magnetisation
2.0001
μB

Additional Information

Prototype ID

AB3C6_308_spg14

Decomposition

TiI3 KI

Computed at

2022-03-29 15:36:14.293193

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: agm003579321).

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 agm003579321
data_agm003579321
_cell_length_a     8.23251
_cell_length_b     8.77643
_cell_length_c     11.97486
_cell_angle_alpha  90.00000
_cell_angle_beta   90.63856
_cell_angle_gamma  90.00000
_cell_volume       865.15506
_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 0.53391 0.91059 0.74477 1.00000
  K2 K 0.50000 0.50000 0.00000 1.00000
  K3 K 0.46609 0.08941 0.25523 1.00000
  K4 K 0.03391 0.58941 0.24477 1.00000
  K5 K 0.00000 0.00000 0.50000 1.00000
  K6 K 0.96609 0.41059 0.75523 1.00000
  Ti1 Ti 0.50000 0.50000 0.50000 1.00000
  Ti2 Ti 0.00000 0.00000 0.00000 1.00000
  I1 I 0.71708 0.16730 0.94010 1.00000
  I2 I 0.65740 0.22336 0.56318 1.00000
  I3 I 0.62094 0.46626 0.28005 1.00000
  I4 I 0.37906 0.53374 0.71995 1.00000
  I5 I 0.34260 0.77664 0.43682 1.00000
  I6 I 0.28292 0.83270 0.05990 1.00000
  I7 I 0.21708 0.33270 0.44010 1.00000
  I8 I 0.15740 0.27664 0.06318 1.00000
  I9 I 0.12094 0.03374 0.78005 1.00000
  I10 I 0.87906 0.96626 0.21995 1.00000
  I11 I 0.84260 0.72336 0.93682 1.00000
  I12 I 0.78292 0.66730 0.55990 1.00000
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