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NbV3Te8

Alexandria ALEX

Alex-ID: agm006023940 · Space group: R-3m (#166)

Basic Information

Formula
NbV3Te8
Alex-ID
agm006023940
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
337.18
ų
Cell a
7.2608
Å
Cell b
7.2622
Å
Cell c
8.5089
Å
α angle
115.50
°
β angle
90.00
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbV3Te8
Nb
1.00 · 8.3%
V
3.00 · 25.0%
Te
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0225
eV/atom
Formation energy
-0.3402
eV/atom
Corrected total energy
-66.6417
eV
Raw total energy
-66.6417
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
3.8016
Total magnetisation
3.2838
μB

Additional Information

Prototype ID

AB3C8_17_spg12

Decomposition

Nb(VTe3)2 VTe2

Computed at

2023-09-13 01:00:42

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: agm006023940).

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 agm006023940
data_agm006023940
_cell_length_a     7.26075
_cell_length_b     7.26223
_cell_length_c     8.50888
_cell_angle_alpha  115.50015
_cell_angle_beta   89.99998
_cell_angle_gamma  119.99324
_cell_volume       337.17568
_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
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  V1 V 0.50000 0.00000 0.00000 1.00000
  V2 V 0.50000 0.50000 0.00000 1.00000
  V3 V 0.00000 0.50000 0.00000 1.00000
  Te1 Te 0.25477 0.50954 0.76644 1.00000
  Te2 Te 0.74523 0.49046 0.23356 1.00000
  Te3 Te 0.26087 0.00868 0.75865 1.00000
  Te4 Te 0.74781 0.00868 0.75865 1.00000
  Te5 Te 0.74784 0.49568 0.75866 1.00000
  Te6 Te 0.25216 0.50432 0.24134 1.00000
  Te7 Te 0.25219 0.99132 0.24135 1.00000
  Te8 Te 0.73913 0.99132 0.24135 1.00000
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