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V6AgTe8

Alexandria ALEX

Alex-ID: agm072878960 · Space group: R-3 (#148)

Basic Information

Formula
V6AgTe8
Alex-ID
agm072878960
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
361.96
ų
Cell a
7.1314
Å
Cell b
7.1314
Å
Cell c
7.1314
Å
α angle
92.05
°
β angle
92.05
°
γ angle
92.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V6AgTe8
V
6.00 · 40.0%
Ag
1.00 · 6.7%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0617
eV/atom
Formation energy
-0.2477
eV/atom
Corrected total energy
-86.4116
eV
Raw total energy
-86.4116
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.9402
Total magnetisation
7.2165
μB

Additional Information

Prototype ID

AB6C8_61_spg2

Decomposition

V5Te8 Ag VTe

Computed at

2024-10-08 10:45:48.534732

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: agm072878960).

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 agm072878960
data_agm072878960
_cell_length_a     7.13137
_cell_length_b     7.13137
_cell_length_c     7.13137
_cell_angle_alpha  92.05054
_cell_angle_beta   92.05054
_cell_angle_gamma  92.05054
_cell_volume       361.96263
_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 0.44520 0.76448 0.58114 1.00000
  V2 V 0.76448 0.58114 0.44520 1.00000
  V3 V 0.58114 0.44520 0.76448 1.00000
  V4 V 0.55480 0.23552 0.41886 1.00000
  V5 V 0.23552 0.41886 0.55480 1.00000
  V6 V 0.41886 0.55480 0.23552 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.77228 0.77228 0.77228 1.00000
  Te2 Te 0.22772 0.22772 0.22772 1.00000
  Te3 Te 0.88306 0.26732 0.61816 1.00000
  Te4 Te 0.26732 0.61816 0.88306 1.00000
  Te5 Te 0.61816 0.88306 0.26732 1.00000
  Te6 Te 0.11694 0.73268 0.38184 1.00000
  Te7 Te 0.73268 0.38184 0.11694 1.00000
  Te8 Te 0.38184 0.11694 0.73268 1.00000
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