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V(NiTe3)2

Alexandria ALEX

Alex-ID: agm005690046 · Space group: C2/m (#12)

Basic Information

Formula
V(NiTe3)2
Alex-ID
agm005690046
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
233.08
ų
Cell a
3.7631
Å
Cell b
6.6140
Å
Cell c
10.8055
Å
α angle
114.20
°
β angle
90.00
°
γ angle
106.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V(NiTe3)2
V
1.00 · 11.1%
Ni
2.00 · 22.2%
Te
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0562
eV/atom
Formation energy
-0.1964
eV/atom
Corrected total energy
-41.3037
eV
Raw total energy
-41.3037
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
4.6544
Total magnetisation
1.7735
μB

Additional Information

Prototype ID

AB2C6_990_spg12

Decomposition

VTe2 NiTe2

Computed at

2023-07-10 14:29:45.849065

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: agm005690046).

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 agm005690046
data_agm005690046
_cell_length_a     3.76309
_cell_length_b     6.61404
_cell_length_c     10.80552
_cell_angle_alpha  114.19715
_cell_angle_beta   90.00002
_cell_angle_gamma  106.52761
_cell_volume       233.07630
_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 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.66326 0.32653 0.83217 1.00000
  Ni2 Ni 0.33674 0.67347 0.16783 1.00000
  Te1 Te 0.00730 0.01460 0.75629 1.00000
  Te2 Te 0.68713 0.37426 0.08193 1.00000
  Te3 Te 0.31287 0.62574 0.91807 1.00000
  Te4 Te 0.67189 0.34379 0.59417 1.00000
  Te5 Te 0.32811 0.65621 0.40583 1.00000
  Te6 Te 0.99270 0.98540 0.24371 1.00000
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