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Ta(VRu)3

Alexandria ALEX

Alex-ID: agm005990582 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Ta(VRu)3
Alex-ID
agm005990582
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
209.64
ų
Cell a
6.0325
Å
Cell b
6.0325
Å
Cell c
5.7633
Å
α angle
90.00
°
β angle
90.00
°
γ angle
91.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta(VRu)3
Ta
2.00 · 14.3%
V
6.00 · 42.9%
Ru
6.00 · 42.9%

Energy & Stability

Energy above hull
0.2407
eV/atom
Formation energy
-0.0901
eV/atom
Corrected total energy
-135.3331
eV
Raw total energy
-135.3331
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0155
eV
DOS at Fermi level
13.2527
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_294_spg65

Decomposition

Ta3Ru5 Ta4VRu3 V2Ru

Computed at

2023-08-07 21:50:50.876773

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: agm005990582).

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 agm005990582
data_agm005990582
_cell_length_a     6.03254
_cell_length_b     6.03254
_cell_length_c     5.76333
_cell_angle_alpha  90.00007
_cell_angle_beta   90.00007
_cell_angle_gamma  91.74105
_cell_volume       209.63917
_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 0.31991 0.31991 0.00001 1.00000
  Ta2 Ta 0.68009 0.68009 0.99999 1.00000
  V1 V 0.23948 0.23948 0.50001 1.00000
  V2 V 0.33706 0.66294 0.50000 1.00000
  V3 V 0.66294 0.33706 0.50000 1.00000
  V4 V 0.22557 0.77443 1.00000 1.00000
  V5 V 0.77443 0.22557 0.00000 1.00000
  V6 V 0.76052 0.76052 0.49999 1.00000
  Ru1 Ru 1.00000 1.00000 0.74550 1.00000
  Ru2 Ru 0.49999 0.00000 0.25490 1.00000
  Ru3 Ru 0.00000 0.49999 0.25490 1.00000
  Ru4 Ru 0.50001 1.00000 0.74510 1.00000
  Ru5 Ru 1.00000 0.50001 0.74510 1.00000
  Ru6 Ru 0.00000 0.00000 0.25450 1.00000
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