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TiTlCl4

Alexandria ALEX

Alex-ID: agm003733562 · Space group: C2/c (#15)

Basic Information

Formula
TiTlCl4
Alex-ID
agm003733562
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
316.21
ų
Cell a
6.2401
Å
Cell b
6.8476
Å
Cell c
8.2764
Å
α angle
103.99
°
β angle
112.15
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiTlCl4
Ti
2.00 · 16.7%
Tl
2.00 · 16.7%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0538
eV/atom
Formation energy
-1.7628
eV/atom
Corrected total energy
-51.7068
eV
Raw total energy
-51.7068
eV

Electronic Structure

Indirect band gap
0.0696
eV
Direct band gap
0.0873
eV
DOS at Fermi level
4.8400
Total magnetisation
2.0001
μB

Additional Information

Prototype ID

ABC4_828_spg15

Decomposition

Ti2(TlCl3)3 TiCl3

Computed at

2022-04-18 09:25:47.226203

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: agm003733562).

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 agm003733562
data_agm003733562
_cell_length_a     6.24007
_cell_length_b     6.84763
_cell_length_c     8.27636
_cell_angle_alpha  103.98683
_cell_angle_beta   112.14684
_cell_angle_gamma  90.00000
_cell_volume       316.20575
_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 0.50000 0.00000 0.50000 1.00000
  Ti2 Ti 0.00000 0.50000 0.50000 1.00000
  Tl1 Tl 0.80854 0.75000 1.00000 1.00000
  Tl2 Tl 0.19146 0.25000 0.00000 1.00000
  Cl1 Cl 0.50799 0.05374 0.79410 1.00000
  Cl2 Cl 0.71389 0.44626 0.20590 1.00000
  Cl3 Cl 0.49201 0.94626 0.20590 1.00000
  Cl4 Cl 0.28611 0.55374 0.79410 1.00000
  Cl5 Cl 0.86219 0.83262 0.60161 1.00000
  Cl6 Cl 0.26058 0.66738 0.39839 1.00000
  Cl7 Cl 0.13781 0.16738 0.39839 1.00000
  Cl8 Cl 0.73942 0.33262 0.60161 1.00000
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