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V(TcRu3)2

Alexandria ALEX

Alex-ID: agm005652145 · Space group: C2/c (#15)

Basic Information

Formula
V(TcRu3)2
Alex-ID
agm005652145
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
257.86
ų
Cell a
5.7707
Å
Cell b
5.7699
Å
Cell c
8.1298
Å
α angle
97.71
°
β angle
97.70
°
γ angle
102.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V(TcRu3)2
V
2.00 · 11.1%
Tc
4.00 · 22.2%
Ru
12.00 · 66.7%

Energy & Stability

Energy above hull
0.2621
eV/atom
Formation energy
0.1368
eV/atom
Corrected total energy
-168.5492
eV
Raw total energy
-168.5492
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0238
eV
DOS at Fermi level
18.0132
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_660_spg15

Decomposition

V6Tc5Ru TcRu3 V3Ru5

Computed at

2023-07-10 14:20:39.610988

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: agm005652145).

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 agm005652145
data_agm005652145
_cell_length_a     5.77065
_cell_length_b     5.76990
_cell_length_c     8.12978
_cell_angle_alpha  97.70631
_cell_angle_beta   97.69744
_cell_angle_gamma  102.75317
_cell_volume       257.85516
_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 0.91727 0.08273 0.25000 1.00000
  V2 V 0.08273 0.91727 0.75000 1.00000
  Tc1 Tc 0.50381 0.18097 0.31048 1.00000
  Tc2 Tc 0.81903 0.49619 0.18951 1.00000
  Tc3 Tc 0.49619 0.81903 0.68952 1.00000
  Tc4 Tc 0.18097 0.50381 0.81049 1.00000
  Ru1 Ru 0.18125 0.43704 0.44425 1.00000
  Ru2 Ru 0.56295 0.81875 0.05575 1.00000
  Ru3 Ru 0.81875 0.56296 0.55575 1.00000
  Ru4 Ru 0.43705 0.18125 0.94425 1.00000
  Ru5 Ru 0.74489 0.54968 0.86863 1.00000
  Ru6 Ru 0.45033 0.25512 0.63137 1.00000
  Ru7 Ru 0.25511 0.45032 0.13137 1.00000
  Ru8 Ru 0.54967 0.74488 0.36863 1.00000
  Ru9 Ru 0.13650 0.85378 0.07247 1.00000
  Ru10 Ru 0.14622 0.86350 0.42753 1.00000
  Ru11 Ru 0.86350 0.14622 0.92753 1.00000
  Ru12 Ru 0.85378 0.13650 0.57247 1.00000
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