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K2Ti(Cl2F)2

Alexandria ALEX

Alex-ID: agm011473501 · Space group: C2/m (#12)

Basic Information

Formula
K2Ti(Cl2F)2
Alex-ID
agm011473501
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
224.63
ų
Cell a
6.6475
Å
Cell b
6.6475
Å
Cell c
5.8189
Å
α angle
80.57
°
β angle
80.57
°
γ angle
62.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Ti(Cl2F)2
K
2.00 · 22.2%
Ti
1.00 · 11.1%
Cl
4.00 · 44.4%
F
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0200
eV/atom
Formation energy
-2.6221
eV/atom
Corrected total energy
-41.5545
eV
Raw total energy
-41.5545
eV

Electronic Structure

Indirect band gap
2.0442
eV
Direct band gap
2.1019
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_166_spg139

Decomposition

K2TiCl6 KTiF5 KCl

Computed at

2024-06-24 11:25:22.400044

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: agm011473501).

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 agm011473501
data_agm011473501
_cell_length_a     6.64749
_cell_length_b     6.64749
_cell_length_c     5.81889
_cell_angle_alpha  80.57151
_cell_angle_beta   80.57151
_cell_angle_gamma  62.89385
_cell_volume       224.62970
_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 0.65690 0.65690 0.70571 1.00000
  K2 K 0.34310 0.34310 0.29429 1.00000
  Ti1 Ti 0.00000 0.00000 0.50000 1.00000
  Cl1 Cl 0.14758 0.66029 0.75930 1.00000
  Cl2 Cl 0.33971 0.85242 0.24070 1.00000
  Cl3 Cl 0.85242 0.33971 0.24070 1.00000
  Cl4 Cl 0.66029 0.14758 0.75930 1.00000
  F1 F 0.13371 0.13371 0.64039 1.00000
  F2 F 0.86629 0.86629 0.35961 1.00000
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