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Ti5TlTe8

Alexandria ALEX

Alex-ID: agm006114574 · Space group: C2/m (#12)

Basic Information

Formula
Ti5TlTe8
Alex-ID
agm006114574
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
368.51
ų
Cell a
3.8150
Å
Cell b
9.8174
Å
Cell c
10.3373
Å
α angle
104.18
°
β angle
100.63
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti5TlTe8
Ti
5.00 · 35.7%
Tl
1.00 · 7.1%
Te
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0127
eV/atom
Formation energy
-0.6795
eV/atom
Corrected total energy
-76.4867
eV
Raw total energy
-76.4867
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
10.9848
Total magnetisation
2.0760
μB

Additional Information

Prototype ID

AB5C8_3_spg8

Decomposition

Ti2TlTe4 Ti3Te4

Computed at

2023-08-11 08:51:43.664684

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: agm006114574).

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 agm006114574
data_agm006114574
_cell_length_a     3.81498
_cell_length_b     9.81739
_cell_length_c     10.33734
_cell_angle_alpha  104.17755
_cell_angle_beta   100.63338
_cell_angle_gamma  90.00001
_cell_volume       368.51165
_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 0.29029 0.65262 0.58058 1.00000
  Ti2 Ti 0.70977 0.34753 0.41955 1.00000
  Ti3 Ti 0.35273 0.00050 0.70545 1.00000
  Ti4 Ti 0.64733 0.99943 0.29467 1.00000
  Ti5 Ti 0.00010 0.00002 0.00021 1.00000
  Tl1 Tl 0.49938 0.49978 0.99876 1.00000
  Te1 Te 0.24266 0.15590 0.48531 1.00000
  Te2 Te 0.75741 0.84416 0.51482 1.00000
  Te3 Te 0.15863 0.50150 0.31726 1.00000
  Te4 Te 0.84144 0.49862 0.68287 1.00000
  Te5 Te 0.08393 0.81125 0.16786 1.00000
  Te6 Te 0.91619 0.18862 0.83239 1.00000
  Te7 Te 0.42879 0.81234 0.85758 1.00000
  Te8 Te 0.57135 0.18774 0.14270 1.00000
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