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K4TiCl6

Alexandria ALEX

Alex-ID: agm006100985 · Space group: P4/mnc (#128)

Alexandria Database API

Basic Information

Formula
K4TiCl6
Alex-ID
agm006100985
Elements
3
Sites
22
Space group
P4/mnc (#128)
Crystal system
tetragonal
Volume
665.33
ų
Cell a
8.6266
Å
Cell b
8.6266
Å
Cell c
8.9405
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4TiCl6
K
8.00 · 36.4%
Ti
2.00 · 9.1%
Cl
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0693
eV/atom
Formation energy
-2.0888
eV/atom
Corrected total energy
-85.6066
eV
Raw total energy
-85.6066
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
20.8423
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB4C6_227_spg128

Decomposition

TiCl2 KCl

Computed at

2023-10-03 18:42:03

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: agm006100985).

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 agm006100985
data_agm006100985
_cell_length_a     8.62657
_cell_length_b     8.62657
_cell_length_c     8.94051
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       665.33270
_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 0.32229 0.17771 0.25000 1.00000
  K2 K 0.17771 0.67771 0.75000 1.00000
  K3 K 0.67771 0.82229 0.75000 1.00000
  K4 K 0.82229 0.32229 0.75000 1.00000
  K5 K 0.32229 0.17771 0.75000 1.00000
  K6 K 0.17771 0.67771 0.25000 1.00000
  K7 K 0.82229 0.32229 0.25000 1.00000
  K8 K 0.67771 0.82229 0.25000 1.00000
  Ti1 Ti 0.50000 0.50000 0.00000 1.00000
  Ti2 Ti 0.00000 0.00000 0.50000 1.00000
  Cl1 Cl 0.28941 0.91571 0.50000 1.00000
  Cl2 Cl 0.78941 0.58429 0.00000 1.00000
  Cl3 Cl 0.58429 0.21059 0.00000 1.00000
  Cl4 Cl 0.08429 0.28941 0.50000 1.00000
  Cl5 Cl 0.00000 0.00000 0.21838 1.00000
  Cl6 Cl 0.50000 0.50000 0.28162 1.00000
  Cl7 Cl 0.41571 0.78941 0.00000 1.00000
  Cl8 Cl 0.00000 0.00000 0.78162 1.00000
  Cl9 Cl 0.21059 0.41571 0.00000 1.00000
  Cl10 Cl 0.50000 0.50000 0.71838 1.00000
  Cl11 Cl 0.91571 0.71059 0.50000 1.00000
  Cl12 Cl 0.71059 0.08429 0.50000 1.00000
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