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VCo2Ni

Alexandria ALEX

Alex-ID: agm005226701 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
VCo2Ni
Alex-ID
agm005226701
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
132.57
ų
Cell a
6.7264
Å
Cell b
6.7264
Å
Cell c
6.7264
Å
α angle
43.84
°
β angle
43.84
°
γ angle
43.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VCo2Ni
V
3.00 · 25.0%
Co
6.00 · 50.0%
Ni
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.1949
eV/atom
Corrected total energy
-89.7893
eV
Raw total energy
-89.7893
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0232
eV
DOS at Fermi level
9.0418
Total magnetisation
2.5531
μB

Additional Information

Prototype ID

ABC2_8762_spg166

Decomposition

VCo2Ni

Computed at

2023-05-06 12:24:18.150112

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: agm005226701).

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 agm005226701
data_agm005226701
_cell_length_a     6.72637
_cell_length_b     6.72637
_cell_length_c     6.72637
_cell_angle_alpha  43.84125
_cell_angle_beta   43.84125
_cell_angle_gamma  43.84125
_cell_volume       132.57380
_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 0.00000 0.00000 0.00000 1.00000
  V2 V 0.21509 0.21509 0.21509 1.00000
  V3 V 0.78491 0.78491 0.78491 1.00000
  Co1 Co 0.28099 0.77031 0.28099 1.00000
  Co2 Co 0.77031 0.28099 0.28099 1.00000
  Co3 Co 0.28099 0.28099 0.77031 1.00000
  Co4 Co 0.71901 0.22969 0.71901 1.00000
  Co5 Co 0.22969 0.71901 0.71901 1.00000
  Co6 Co 0.71901 0.71901 0.22969 1.00000
  Ni1 Ni 0.00000 0.50000 0.50000 1.00000
  Ni2 Ni 0.50000 0.50000 0.00000 1.00000
  Ni3 Ni 0.50000 0.00000 0.50000 1.00000
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