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Tl2VTe3

Alexandria ALEX

Alex-ID: agm032605471 · Space group: C2/m (#12)

Basic Information

Formula
Tl2VTe3
Alex-ID
agm032605471
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
372.53
ų
Cell a
7.4268
Å
Cell b
7.4268
Å
Cell c
8.1168
Å
α angle
81.32
°
β angle
98.68
°
γ angle
60.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2VTe3
Tl
4.00 · 33.3%
V
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0486
eV/atom
Formation energy
-0.2645
eV/atom
Corrected total energy
-49.7259
eV
Raw total energy
-49.7258
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
8.9213
Total magnetisation
2.5208
μB

Additional Information

Prototype ID

AB2C3_4734_spg12

Decomposition

Tl2Te3 Tl(VTe2)4 Tl2Te

Computed at

2025-04-14 14:22:29

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: agm032605471).

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 agm032605471
data_agm032605471
_cell_length_a     7.42681
_cell_length_b     7.42681
_cell_length_c     8.11679
_cell_angle_alpha  81.31919
_cell_angle_beta   98.68081
_cell_angle_gamma  60.68292
_cell_volume       372.53125
_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
  Tl1 Tl 0.50000 0.50000 0.00000 1.00000
  Tl2 Tl 0.00000 0.00000 0.50000 1.00000
  Tl3 Tl 0.85306 0.85306 0.00000 1.00000
  Tl4 Tl 0.14694 0.14694 0.00000 1.00000
  V1 V 0.67047 0.67047 0.50000 1.00000
  V2 V 0.32953 0.32953 0.50000 1.00000
  Te1 Te 0.67714 0.32286 0.68485 1.00000
  Te2 Te 0.32286 0.67714 0.31515 1.00000
  Te3 Te 0.06895 0.54461 0.70391 1.00000
  Te4 Te 0.45539 0.93105 0.70391 1.00000
  Te5 Te 0.54461 0.06895 0.29609 1.00000
  Te6 Te 0.93105 0.45539 0.29609 1.00000
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