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VTe2As

Alexandria ALEX

Alex-ID: agm002900906 · Space group: I-42d (#122)

Basic Information

Formula
VTe2As
Alex-ID
agm002900906
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
262.40
ų
Cell a
6.1771
Å
Cell b
6.1771
Å
Cell c
8.1470
Å
α angle
67.72
°
β angle
67.72
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VTe2As
As
2.00 · 25.0%
Te
4.00 · 50.0%
V
2.00 · 25.0%

Energy & Stability

Energy above hull
0.5724
eV/atom
Formation energy
0.3045
eV/atom
Corrected total energy
-37.6670
eV
Raw total energy
-37.6670
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5703
Total magnetisation
7.3581
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

VTe2 VAs2 Te

Computed at

2020-06-28 01:50:27

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: agm002900906).

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 agm002900906
data_agm002900906
_cell_length_a     6.17706
_cell_length_b     6.17706
_cell_length_c     8.14696
_cell_angle_alpha  67.72195
_cell_angle_beta   67.72195
_cell_angle_gamma  90.00000
_cell_volume       262.40415
_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
  As1 As 0.00000 0.00000 0.00000 1.00000
  As2 As 0.75000 0.25000 0.50000 1.00000
  Te1 Te 0.60117 0.12500 0.25000 1.00000
  Te2 Te 0.14883 0.62500 0.25000 1.00000
  Te3 Te 0.37500 0.39883 0.75000 1.00000
  Te4 Te 0.87500 0.85117 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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