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VTe4Au

Alexandria ALEX

Alex-ID: agm005819087 · Space group: C2/m (#12)

Basic Information

Formula
VTe4Au
Alex-ID
agm005819087
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
330.18
ų
Cell a
3.9187
Å
Cell b
7.4926
Å
Cell c
11.2470
Å
α angle
90.93
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VTe4Au
V
2.00 · 16.7%
Te
8.00 · 66.7%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0703
eV/atom
Formation energy
-0.1341
eV/atom
Corrected total energy
-51.5340
eV
Raw total energy
-51.5340
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
7.7270
Total magnetisation
3.7462
μB

Additional Information

Prototype ID

ABC4_973_spg12

Decomposition

VTe2 Te2Au

Computed at

2023-07-31 15:23:45.641141

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: agm005819087).

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 agm005819087
data_agm005819087
_cell_length_a     3.91872
_cell_length_b     7.49261
_cell_length_c     11.24701
_cell_angle_alpha  90.93166
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       330.18487
_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
  V2 V 0.50000 0.50000 0.00000 1.00000
  Te1 Te 0.50000 0.18518 0.38020 1.00000
  Te2 Te 1.00000 0.31482 0.11980 1.00000
  Te3 Te 0.50000 0.81482 0.61980 1.00000
  Te4 Te 0.00000 0.68518 0.88020 1.00000
  Te5 Te 0.99995 0.70846 0.34774 1.00000
  Te6 Te 0.49995 0.79154 0.15226 1.00000
  Te7 Te 0.00005 0.29154 0.65226 1.00000
  Te8 Te 0.50005 0.20846 0.84774 1.00000
  Au1 Au 0.50000 0.50000 0.50000 1.00000
  Au2 Au 0.00000 0.00000 0.00000 1.00000
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