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V3CoRu2

Alexandria ALEX

Alex-ID: agm015818367 · Space group: Imma (#74)

Basic Information

Formula
V3CoRu2
Alex-ID
agm015818367
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
156.96
ų
Cell a
7.3493
Å
Cell b
7.3493
Å
Cell c
7.3493
Å
α angle
146.64
°
β angle
133.52
°
γ angle
58.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V3CoRu2
V
6.00 · 50.0%
Co
2.00 · 16.7%
Ru
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0521
eV/atom
Formation energy
-0.2117
eV/atom
Corrected total energy
-108.6030
eV
Raw total energy
-108.6030
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
11.0150
Total magnetisation
1.3243
μB

Additional Information

Prototype ID

AB2C3_2251_spg2

Decomposition

V5Ru3 VCo3 V3Ru5

Computed at

2025-04-14 14:21:17

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: agm015818367).

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 agm015818367
data_agm015818367
_cell_length_a     7.34927
_cell_length_b     7.34927
_cell_length_c     7.34927
_cell_angle_alpha  146.64493
_cell_angle_beta   133.51649
_cell_angle_gamma  58.40965
_cell_volume       156.95572
_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 0.35268 0.82354 0.52914 1.00000
  V2 V 0.20560 0.17646 0.02914 1.00000
  V3 V 0.00000 0.50000 0.50000 1.00000
  V4 V 0.64732 0.17646 0.47086 1.00000
  V5 V 0.50000 0.50000 0.00000 1.00000
  V6 V 0.79440 0.82354 0.97086 1.00000
  Co1 Co 0.39272 0.64272 0.75000 1.00000
  Co2 Co 0.60728 0.35728 0.25000 1.00000
  Ru1 Ru 0.08340 0.33340 0.75000 1.00000
  Ru2 Ru 0.75601 0.00601 0.75000 1.00000
  Ru3 Ru 0.91660 0.66660 0.25000 1.00000
  Ru4 Ru 0.24399 0.99399 0.25000 1.00000
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