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V3TcRu

Alexandria ALEX

Alex-ID: agm005773773 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
V3TcRu
Alex-ID
agm005773773
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
139.81
ų
Cell a
4.8498
Å
Cell b
4.5022
Å
Cell c
6.5776
Å
α angle
90.00
°
β angle
103.22
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V3TcRu
V
6.00 · 60.0%
Tc
2.00 · 20.0%
Ru
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2969
eV/atom
Formation energy
-0.0417
eV/atom
Corrected total energy
-94.4119
eV
Raw total energy
-94.4119
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0126
eV
DOS at Fermi level
10.0300
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1060_spg11

Decomposition

V3Tc2 V6Tc5Ru V2Ru

Computed at

2023-07-06 03:28:44.452553

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: agm005773773).

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 agm005773773
data_agm005773773
_cell_length_a     4.84978
_cell_length_b     4.50220
_cell_length_c     6.57764
_cell_angle_alpha  90.00000
_cell_angle_beta   103.22453
_cell_angle_gamma  90.00000
_cell_volume       139.81225
_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 0.78086 0.75000 0.74403 1.00000
  V2 V 0.50000 0.50000 0.00000 1.00000
  V3 V 0.50000 0.00000 0.00000 1.00000
  V4 V 0.21914 0.25000 0.25597 1.00000
  V5 V 0.44688 0.25000 0.63150 1.00000
  V6 V 0.55312 0.75000 0.36850 1.00000
  Tc1 Tc 0.82556 0.25000 0.42598 1.00000
  Tc2 Tc 0.17444 0.75000 0.57402 1.00000
  Ru1 Ru 0.99667 0.75000 0.14950 1.00000
  Ru2 Ru 0.00333 0.25000 0.85050 1.00000
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