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V3Te4

Alexandria ALEX

Alex-ID: agm010130171 · Space group: P6_3/m (#176)

Basic Information

Formula
V3Te4
Alex-ID
agm010130171
Elements
2
Sites
14
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
368.65
ų
Cell a
10.3145
Å
Cell b
10.3145
Å
Cell c
4.0011
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V3Te4
V
6.00 · 42.9%
Te
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0709
eV/atom
Formation energy
-0.2606
eV/atom
Corrected total energy
-83.4932
eV
Raw total energy
-83.4932
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3303
Total magnetisation
13.6486
μB

Additional Information

Prototype ID

A3B4_27_spg187

Decomposition

VTe V5Te8

Computed at

2024-05-10 18:18:19.615986

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: agm010130171).

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 agm010130171
data_agm010130171
_cell_length_a     10.31451
_cell_length_b     10.31451
_cell_length_c     4.00114
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       368.64758
_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
  V1 V 0.50250 0.87362 0.75000 1.00000
  V2 V 0.62888 0.50250 0.25000 1.00000
  V3 V 0.87362 0.37112 0.25000 1.00000
  V4 V 0.12638 0.62888 0.75000 1.00000
  V5 V 0.37112 0.49750 0.75000 1.00000
  V6 V 0.49750 0.12638 0.25000 1.00000
  Te1 Te 0.66481 0.70255 0.75000 1.00000
  Te2 Te 0.96226 0.66481 0.25000 1.00000
  Te3 Te 0.70255 0.03774 0.25000 1.00000
  Te4 Te 0.29745 0.96226 0.75000 1.00000
  Te5 Te 0.03774 0.33519 0.75000 1.00000
  Te6 Te 0.33519 0.29745 0.25000 1.00000
  Te7 Te 0.66667 0.33333 0.75000 1.00000
  Te8 Te 0.33333 0.66667 0.25000 1.00000
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