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K(TiCl4)3

Alexandria ALEX

Alex-ID: agm012232637 · Space group: P6_3/m (#176)

Alexandria Database API

Basic Information

Formula
K(TiCl4)3
Alex-ID
agm012232637
Elements
3
Sites
32
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
1,234.25
ų
Cell a
12.9703
Å
Cell b
12.9703
Å
Cell c
8.4718
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(TiCl4)3
K
2.00 · 6.3%
Ti
6.00 · 18.8%
Cl
24.00 · 75.0%

Energy & Stability

Energy above hull
0.0345
eV/atom
Formation energy
-2.0587
eV/atom
Corrected total energy
-145.5443
eV
Raw total energy
-145.5443
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.5473
Total magnetisation
2.0401
μB

Additional Information

Prototype ID

AB3C12_13_spg176

Decomposition

K2TiCl6 TiCl3 TiCl4

Computed at

2025-02-28 13:16:48

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: agm012232637).

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 agm012232637
data_agm012232637
_cell_length_a     12.97029
_cell_length_b     12.97029
_cell_length_c     8.47178
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       1234.25411
_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 0.66667 0.33333 0.25000 1.00000
  K2 K 0.33333 0.66667 0.75000 1.00000
  Ti1 Ti 0.38909 0.09804 0.75000 1.00000
  Ti2 Ti 0.90196 0.29105 0.75000 1.00000
  Ti3 Ti 0.70895 0.61091 0.75000 1.00000
  Ti4 Ti 0.29105 0.38909 0.25000 1.00000
  Ti5 Ti 0.09804 0.70895 0.25000 1.00000
  Ti6 Ti 0.61091 0.90196 0.25000 1.00000
  Cl1 Cl 0.19411 0.99858 0.75000 1.00000
  Cl2 Cl 0.53864 0.02525 0.25000 1.00000
  Cl3 Cl 0.45352 0.21299 0.53661 1.00000
  Cl4 Cl 0.45352 0.21299 0.96339 1.00000
  Cl5 Cl 0.48661 0.46136 0.25000 1.00000
  Cl6 Cl 0.78701 0.24053 0.96339 1.00000
  Cl7 Cl 0.78701 0.24053 0.53661 1.00000
  Cl8 Cl 0.00142 0.19553 0.75000 1.00000
  Cl9 Cl 0.75947 0.54648 0.53661 1.00000
  Cl10 Cl 0.75947 0.54648 0.96339 1.00000
  Cl11 Cl 0.19553 0.19411 0.25000 1.00000
  Cl12 Cl 0.02525 0.48661 0.75000 1.00000
  Cl13 Cl 0.97475 0.51339 0.25000 1.00000
  Cl14 Cl 0.80447 0.80589 0.75000 1.00000
  Cl15 Cl 0.24053 0.45352 0.03661 1.00000
  Cl16 Cl 0.24053 0.45352 0.46339 1.00000
  Cl17 Cl 0.99858 0.80447 0.25000 1.00000
  Cl18 Cl 0.21299 0.75947 0.46339 1.00000
  Cl19 Cl 0.21299 0.75947 0.03661 1.00000
  Cl20 Cl 0.51339 0.53864 0.75000 1.00000
  Cl21 Cl 0.54648 0.78701 0.46339 1.00000
  Cl22 Cl 0.54648 0.78701 0.03661 1.00000
  Cl23 Cl 0.46136 0.97475 0.75000 1.00000
  Cl24 Cl 0.80589 0.00142 0.25000 1.00000
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