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Ti13Tl2

Alexandria ALEX

Alex-ID: agm003286233 · Space group: R-3m (#166)

Basic Information

Formula
Ti13Tl2
Alex-ID
agm003286233
Elements
2
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
325.19
ų
Cell a
7.1774
Å
Cell b
7.1774
Å
Cell c
8.3847
Å
α angle
64.66
°
β angle
64.66
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti13Tl2
Ti
13.00 · 86.7%
Tl
2.00 · 13.3%

Energy & Stability

Energy above hull
0.5436
eV/atom
Formation energy
0.5356
eV/atom
Corrected total energy
-99.3332
eV
Raw total energy
-99.3332
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
23.9356
Total magnetisation
2.6291
μB

Additional Information

Prototype ID

A2B13_23_spg166

Decomposition

Ti3Tl Ti

Computed at

2022-01-15 22:38:29.695346

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: agm003286233).

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 agm003286233
data_agm003286233
_cell_length_a     7.17738
_cell_length_b     7.17738
_cell_length_c     8.38467
_cell_angle_alpha  64.65893
_cell_angle_beta   64.65893
_cell_angle_gamma  59.99999
_cell_volume       325.18940
_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 0.50000 0.50000 1.00000
  Ti2 Ti 0.37967 0.00472 0.23595 1.00000
  Ti3 Ti 0.37967 0.37967 0.23595 1.00000
  Ti4 Ti 0.00472 0.37967 0.23595 1.00000
  Ti5 Ti 0.99528 0.62033 0.76405 1.00000
  Ti6 Ti 0.62033 0.99528 0.76405 1.00000
  Ti7 Ti 0.62033 0.62033 0.76405 1.00000
  Ti8 Ti 0.25834 0.88333 0.59998 1.00000
  Ti9 Ti 0.25834 0.25834 0.59998 1.00000
  Ti10 Ti 0.88333 0.25834 0.59998 1.00000
  Ti11 Ti 0.11667 0.74166 0.40002 1.00000
  Ti12 Ti 0.74166 0.11667 0.40002 1.00000
  Ti13 Ti 0.74166 0.74166 0.40002 1.00000
  Tl1 Tl 0.36508 0.36508 0.90475 1.00000
  Tl2 Tl 0.63492 0.63492 0.09525 1.00000
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