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V5Tc6Ru

Alexandria ALEX

Alex-ID: agm006136376 · Space group: Cmmm (#65)

Basic Information

Formula
V5Tc6Ru
Alex-ID
agm006136376
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
167.70
ų
Cell a
4.2760
Å
Cell b
6.0903
Å
Cell c
6.7873
Å
α angle
90.00
°
β angle
108.42
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V5Tc6Ru
Ru
1.00 · 8.3%
Tc
6.00 · 50.0%
V
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0916
eV/atom
Formation energy
-0.2262
eV/atom
Corrected total energy
-119.7798
eV
Raw total energy
-119.7798
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.4987
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

TcRu VTc

Computed at

2023-09-11 04:29:15.903933

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: agm006136376).

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 agm006136376
data_agm006136376
_cell_length_a     4.27600
_cell_length_b     6.09027
_cell_length_c     6.78729
_cell_angle_alpha  90.00003
_cell_angle_beta   108.42031
_cell_angle_gamma  90.00002
_cell_volume       167.69837
_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
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Tc1 Tc 0.83103 0.74609 0.66202 1.00000
  Tc2 Tc 0.83103 0.25391 0.66202 1.00000
  Tc3 Tc 0.50000 0.26072 1.00000 1.00000
  Tc4 Tc 0.50000 0.73928 0.00000 1.00000
  Tc5 Tc 0.16897 0.74609 0.33798 1.00000
  Tc6 Tc 0.16897 0.25391 0.33798 1.00000
  V1 V 0.66521 0.50000 0.33070 1.00000
  V2 V 0.33670 1.00000 0.67312 1.00000
  V3 V 0.00000 0.50000 0.00000 1.00000
  V4 V 0.66330 0.00000 0.32688 1.00000
  V5 V 0.33479 0.50000 0.66930 1.00000
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