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Tl2V2CuTe6

Alexandria ALEX

Alex-ID: agm004585489 · Space group: C2/m (#12)

Basic Information

Formula
Tl2V2CuTe6
Alex-ID
agm004585489
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
324.25
ų
Cell a
6.9415
Å
Cell b
6.9415
Å
Cell c
8.4350
Å
α angle
98.75
°
β angle
98.75
°
γ angle
122.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2V2CuTe6
Tl
2.00 · 18.2%
V
2.00 · 18.2%
Cu
1.00 · 9.1%
Te
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0976
eV/atom
Formation energy
-0.1870
eV/atom
Corrected total energy
-48.0370
eV
Raw total energy
-48.0370
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
8.2086
Total magnetisation
2.3077
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Tl(VTe2)4 Tl2Te3 Tl2Te VCu3Te4

Computed at

2022-06-25 04:16:52.605392

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: agm004585489).

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 agm004585489
data_agm004585489
_cell_length_a     6.94153
_cell_length_b     6.94153
_cell_length_c     8.43498
_cell_angle_alpha  98.74579
_cell_angle_beta   98.74579
_cell_angle_gamma  122.72811
_cell_volume       324.24865
_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 0.84765 0.15235 0.00000 1.00000
  Tl2 Tl 0.15235 0.84765 0.00000 1.00000
  V1 V 0.31144 0.68856 0.50000 1.00000
  V2 V 0.68856 0.31144 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.72843 0.72843 0.66296 1.00000
  Te2 Te 0.08799 0.42186 0.70499 1.00000
  Te3 Te 0.27157 0.27157 0.33704 1.00000
  Te4 Te 0.42186 0.08799 0.70499 1.00000
  Te5 Te 0.91201 0.57814 0.29501 1.00000
  Te6 Te 0.57814 0.91201 0.29501 1.00000
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