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TiTl2Cl5F

Alexandria ALEX

Alex-ID: agm005167526 · Space group: I4mm (#107)

Basic Information

Formula
TiTl2Cl5F
Alex-ID
agm005167526
Elements
4
Sites
9
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
245.37
ų
Cell a
6.9674
Å
Cell b
6.9674
Å
Cell c
6.9674
Å
α angle
93.21
°
β angle
118.17
°
γ angle
118.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiTl2Cl5F
Ti
1.00 · 11.1%
Tl
2.00 · 22.2%
Cl
5.00 · 55.6%
F
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0073
eV/atom
Formation energy
-1.9715
eV/atom
Corrected total energy
-38.0607
eV
Raw total energy
-38.0607
eV

Electronic Structure

Indirect band gap
1.9860
eV
Direct band gap
2.0312
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_207_spg107

Decomposition

TiTlF5 Ti(TlCl3)2 TlCl

Computed at

2023-01-20 22:53:15.049787

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: agm005167526).

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 agm005167526
data_agm005167526
_cell_length_a     6.96737
_cell_length_b     6.96737
_cell_length_c     6.96737
_cell_angle_alpha  93.20590
_cell_angle_beta   118.16666
_cell_angle_gamma  118.16666
_cell_volume       245.37377
_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
  Ti1 Ti 0.00000 0.99144 0.99144 1.00000
  Tl1 Tl 0.50000 0.24451 0.74451 1.00000
  Tl2 Tl 0.50000 0.74451 0.24451 1.00000
  Cl1 Cl 0.46921 0.22975 0.22975 1.00000
  Cl2 Cl 0.53079 0.76054 0.76054 1.00000
  Cl3 Cl 0.00000 0.76054 0.22975 1.00000
  Cl4 Cl 0.00000 0.22975 0.76054 1.00000
  Cl5 Cl 0.00000 0.23884 0.23884 1.00000
  F1 F 1.00000 0.80016 0.80016 1.00000
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