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K2LiTiI6

Alexandria ALEX

Alex-ID: agm004965633 · Space group: P2_1/c (#14)

Basic Information

Formula
K2LiTiI6
Alex-ID
agm004965633
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
747.54
ų
Cell a
7.9687
Å
Cell b
8.2438
Å
Cell c
11.3793
Å
α angle
90.00
°
β angle
89.88
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2LiTiI6
K
4.00 · 20.0%
Li
2.00 · 10.0%
Ti
2.00 · 10.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0574
eV/atom
Formation energy
-1.0926
eV/atom
Corrected total energy
-64.4804
eV
Raw total energy
-64.4804
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
13.8062
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC2D6_406_spg14

Decomposition

LiI KI TiI3

Computed at

2022-07-26 17:54:05.658550

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: agm004965633).

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 agm004965633
data_agm004965633
_cell_length_a     7.96871
_cell_length_b     8.24383
_cell_length_c     11.37935
_cell_angle_alpha  90.00000
_cell_angle_beta   89.87932
_cell_angle_gamma  90.00000
_cell_volume       747.53828
_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 0.02451 0.92489 0.24983 1.00000
  K2 K 0.52451 0.57511 0.74983 1.00000
  K3 K 0.97549 0.07511 0.75017 1.00000
  K4 K 0.47549 0.42489 0.25017 1.00000
  Li1 Li 0.50000 0.00000 0.00000 1.00000
  Li2 Li 0.00000 0.50000 0.50000 1.00000
  Ti1 Ti 0.50000 0.00000 0.50000 1.00000
  Ti2 Ti 0.00000 0.50000 0.00000 1.00000
  I1 I 0.29149 0.69120 0.04325 1.00000
  I2 I 0.79149 0.80880 0.54325 1.00000
  I3 I 0.70851 0.30880 0.95675 1.00000
  I4 I 0.20851 0.19120 0.45675 1.00000
  I5 I 0.31210 0.71130 0.46024 1.00000
  I6 I 0.81210 0.78870 0.96024 1.00000
  I7 I 0.68790 0.28870 0.53976 1.00000
  I8 I 0.18790 0.21130 0.03976 1.00000
  I9 I 0.91450 0.50789 0.24214 1.00000
  I10 I 0.41450 0.99211 0.74214 1.00000
  I11 I 0.08550 0.49211 0.75786 1.00000
  I12 I 0.58550 0.00789 0.25786 1.00000
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