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V4Te12Ru2Au

Alexandria ALEX

Alex-ID: agm020042440 · Space group: C2/m (#12)

Basic Information

Formula
V4Te12Ru2Au
Alex-ID
agm020042440
Elements
4
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
500.08
ų
Cell a
3.6454
Å
Cell b
7.3463
Å
Cell c
19.3787
Å
α angle
90.70
°
β angle
84.69
°
γ angle
75.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V4Te12Ru2Au
V
4.00 · 21.1%
Te
12.00 · 63.2%
Ru
2.00 · 10.5%
Au
1.00 · 5.3%

Energy & Stability

Energy above hull
0.0440
eV/atom
Formation energy
-0.2661
eV/atom
Corrected total energy
-101.0590
eV
Raw total energy
-101.0590
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.4931
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4D12_32_spg12

Decomposition

VTe2 Te2Ru Au

Computed at

2024-12-04 17:51:55

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: agm020042440).

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 agm020042440
data_agm020042440
_cell_length_a     3.64543
_cell_length_b     7.34629
_cell_length_c     19.37872
_cell_angle_alpha  90.69915
_cell_angle_beta   84.68621
_cell_angle_gamma  75.55844
_cell_volume       500.07673
_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 0.63676 0.89754 0.83610 1.00000
  V2 V 0.36324 0.10246 0.16390 1.00000
  V3 V 0.75732 0.89250 0.59469 1.00000
  V4 V 0.24268 0.10750 0.40531 1.00000
  Te1 Te 0.98113 0.16732 0.87717 1.00000
  Te2 Te 0.01887 0.83268 0.12283 1.00000
  Te3 Te 0.60209 0.38213 0.40999 1.00000
  Te4 Te 0.39791 0.61787 0.59001 1.00000
  Te5 Te 0.14819 0.15478 0.54930 1.00000
  Te6 Te 0.85181 0.84522 0.45070 1.00000
  Te7 Te 0.83177 0.58791 0.75660 1.00000
  Te8 Te 0.16823 0.41209 0.24340 1.00000
  Te9 Te 0.20042 0.69817 0.91036 1.00000
  Te10 Te 0.79958 0.30183 0.08964 1.00000
  Te11 Te 0.60069 0.08878 0.71524 1.00000
  Te12 Te 0.39931 0.91122 0.28476 1.00000
  Ru1 Ru 0.24121 0.81785 0.70634 1.00000
  Ru2 Ru 0.75879 0.18215 0.29366 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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