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TlV5Te8

Alexandria ALEX

Alex-ID: agm006116093 · Space group: C2/m (#12)

Basic Information

Formula
TlV5Te8
Alex-ID
agm006116093
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
365.11
ų
Cell a
3.9443
Å
Cell b
9.5496
Å
Cell c
10.1789
Å
α angle
103.64
°
β angle
101.17
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlV5Te8
Tl
1.00 · 7.1%
V
5.00 · 35.7%
Te
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0234
eV/atom
Formation energy
-0.3080
eV/atom
Corrected total energy
-77.4053
eV
Raw total energy
-77.4053
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0154
eV
DOS at Fermi level
8.4183
Total magnetisation
10.0007
μB

Additional Information

Prototype ID

AB5C8_116_spg12

Decomposition

Tl(VTe2)2 VTe V5Te8

Computed at

2023-08-11 09:11:11.937171

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: agm006116093).

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 agm006116093
data_agm006116093
_cell_length_a     3.94432
_cell_length_b     9.54958
_cell_length_c     10.17892
_cell_angle_alpha  103.64191
_cell_angle_beta   101.17167
_cell_angle_gamma  90.00001
_cell_volume       365.10897
_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 0.50009 0.50022 0.00018 1.00000
  V1 V 0.29030 0.65842 0.58059 1.00000
  V2 V 0.70956 0.34135 0.41912 1.00000
  V3 V 0.34941 0.00135 0.69882 1.00000
  V4 V 0.65079 0.99871 0.30159 1.00000
  V5 V 0.99985 0.00001 0.99971 1.00000
  Te1 Te 0.24080 0.15465 0.48159 1.00000
  Te2 Te 0.75933 0.84541 0.51866 1.00000
  Te3 Te 0.16136 0.49245 0.32272 1.00000
  Te4 Te 0.83852 0.50744 0.67704 1.00000
  Te5 Te 0.08790 0.81961 0.17580 1.00000
  Te6 Te 0.91211 0.18069 0.82421 1.00000
  Te7 Te 0.43089 0.81727 0.86179 1.00000
  Te8 Te 0.56909 0.18242 0.13818 1.00000
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