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V3CoRu3

Alexandria ALEX

Alex-ID: agm005990669 · Space group: Cmmm (#65)

Basic Information

Formula
V3CoRu3
Alex-ID
agm005990669
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
193.91
ų
Cell a
5.9260
Å
Cell b
5.9260
Å
Cell c
5.5258
Å
α angle
90.00
°
β angle
90.00
°
γ angle
92.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V3CoRu3
V
6.00 · 42.9%
Co
2.00 · 14.3%
Ru
6.00 · 42.9%

Energy & Stability

Energy above hull
0.2458
eV/atom
Formation energy
-0.0005
eV/atom
Corrected total energy
-124.6217
eV
Raw total energy
-124.6217
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
16.2943
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB3C3_294_spg65

Decomposition

V5Ru3 VCo3 V3Ru5

Computed at

2023-08-06 20:52:51.518969

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: agm005990669).

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 agm005990669
data_agm005990669
_cell_length_a     5.92604
_cell_length_b     5.92604
_cell_length_c     5.52575
_cell_angle_alpha  89.99972
_cell_angle_beta   89.99972
_cell_angle_gamma  92.21494
_cell_volume       193.90807
_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 0.31485 0.31485 0.49999 1.00000
  V2 V 0.22586 0.77414 0.50000 1.00000
  V3 V 0.77414 0.22586 0.50000 1.00000
  V4 V 0.34108 0.65892 0.00000 1.00000
  V5 V 0.65892 0.34108 1.00000 1.00000
  V6 V 0.68515 0.68515 0.50001 1.00000
  Co1 Co 0.26864 0.26864 0.00001 1.00000
  Co2 Co 0.73136 0.73136 0.99999 1.00000
  Ru1 Ru 0.00000 0.00000 0.76789 1.00000
  Ru2 Ru 0.50000 1.00000 0.24387 1.00000
  Ru3 Ru 1.00000 0.50000 0.24387 1.00000
  Ru4 Ru 0.50000 0.00000 0.75613 1.00000
  Ru5 Ru 0.00000 0.50000 0.75613 1.00000
  Ru6 Ru 1.00000 1.00000 0.23211 1.00000
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