Navigation

HEAS Data Platform · Materials Science Database

V2Te6Pd

Alexandria ALEX

Alex-ID: agm005692116 · Space group: C2/m (#12)

Basic Information

Formula
V2Te6Pd
Alex-ID
agm005692116
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
229.87
ų
Cell a
3.6723
Å
Cell b
7.3596
Å
Cell c
10.2854
Å
α angle
115.39
°
β angle
79.72
°
γ angle
75.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2Te6Pd
V
2.00 · 22.2%
Te
6.00 · 66.7%
Pd
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0135
eV/atom
Formation energy
-0.3130
eV/atom
Corrected total energy
-45.0974
eV
Raw total energy
-45.0974
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
6.1839
Total magnetisation
0.8219
μB

Additional Information

Prototype ID

AB2C6_1063_spg12

Decomposition

VTe2 Te2Pd

Computed at

2023-07-09 21:05:41.386444

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: agm005692116).

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 agm005692116
data_agm005692116
_cell_length_a     3.67230
_cell_length_b     7.35965
_cell_length_c     10.28537
_cell_angle_alpha  115.39140
_cell_angle_beta   79.71640
_cell_angle_gamma  75.55274
_cell_volume       229.87218
_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 0.82055 0.48553 0.87337 1.00000
  V2 V 0.17945 0.51447 0.12663 1.00000
  Te1 Te 0.48286 0.19184 0.84245 1.00000
  Te2 Te 0.51714 0.80816 0.15755 1.00000
  Te3 Te 0.76348 0.28375 0.18928 1.00000
  Te4 Te 0.08312 0.27174 0.56202 1.00000
  Te5 Te 0.23652 0.71625 0.81072 1.00000
  Te6 Te 0.91688 0.72826 0.43798 1.00000
  Pd1 Pd 0.50000 0.50000 0.50000 1.00000
Get direct link