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TaVRu

Alexandria ALEX

Alex-ID: agm005654876 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
TaVRu
Alex-ID
agm005654876
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
91.40
ų
Cell a
4.3945
Å
Cell b
5.1905
Å
Cell c
5.3547
Å
α angle
120.71
°
β angle
90.00
°
γ angle
64.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaVRu
Ta
2.00 · 33.3%
V
2.00 · 33.3%
Ru
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1048
eV/atom
Formation energy
-0.2287
eV/atom
Corrected total energy
-61.8666
eV
Raw total energy
-61.8666
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0280
eV
DOS at Fermi level
4.5659
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_9566_spg12

Decomposition

V5Ru2 Ta3VRu2 Ta4VRu3

Computed at

2023-06-18 13:44:19.840959

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: agm005654876).

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 agm005654876
data_agm005654876
_cell_length_a     4.39449
_cell_length_b     5.19049
_cell_length_c     5.35474
_cell_angle_alpha  120.70643
_cell_angle_beta   90.00024
_cell_angle_gamma  64.95523
_cell_volume       91.40424
_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
  Ta1 Ta 0.96073 0.21906 0.82291 1.00000
  Ta2 Ta 0.29483 0.55085 0.31699 1.00000
  V1 V 0.62155 0.89739 0.32458 1.00000
  V2 V 0.63401 0.87249 0.81527 1.00000
  Ru1 Ru 0.95489 0.23072 0.32620 1.00000
  Ru2 Ru 0.30067 0.53917 0.81369 1.00000
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