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Ta2VTe

Alexandria ALEX

Alex-ID: agm002902385 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
Ta2VTe
Alex-ID
agm002902385
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
158.54
ų
Cell a
3.9872
Å
Cell b
3.9872
Å
Cell c
10.3636
Å
α angle
78.91
°
β angle
78.91
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2VTe
Te
2.00 · 25.0%
Ta
4.00 · 50.0%
V
2.00 · 25.0%

Energy & Stability

Energy above hull
0.7573
eV/atom
Formation energy
0.5577
eV/atom
Corrected total energy
-67.4698
eV
Raw total energy
-67.4698
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
7.9203
Total magnetisation
3.2921
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

Ta2Te Ta2Te3 TaV2

Computed at

2020-07-01 07:46:41

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: agm002902385).

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 agm002902385
data_agm002902385
_cell_length_a     3.98719
_cell_length_b     3.98719
_cell_length_c     10.36362
_cell_angle_alpha  78.90917
_cell_angle_beta   78.90917
_cell_angle_gamma  90.00000
_cell_volume       158.54391
_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
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Te2 Te 0.75000 0.25000 0.50000 1.00000
  Ta1 Ta 0.62382 0.12500 0.25000 1.00000
  Ta2 Ta 0.12618 0.62500 0.25000 1.00000
  Ta3 Ta 0.37500 0.37618 0.75000 1.00000
  Ta4 Ta 0.87500 0.87382 0.75000 1.00000
  V1 V 0.50000 0.50000 0.00000 1.00000
  V2 V 0.25000 0.75000 0.50000 1.00000
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