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HEAS Data Platform · Materials Science Database

VCo2Ni

Alexandria ALEX

Alex-ID: agm090386002 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
VCo2Ni
Alex-ID
agm090386002
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
88.26
ų
Cell a
3.5098
Å
Cell b
3.5098
Å
Cell c
7.1648
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VCo2Ni
V
2.00 · 25.0%
Co
4.00 · 50.0%
Ni
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0149
eV/atom
Formation energy
-0.1800
eV/atom
Corrected total energy
-59.7402
eV
Raw total energy
-59.7402
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6866
Total magnetisation
1.5040
μB

Additional Information

Prototype ID

ABC2_52_spg139

Decomposition

VCo2Ni

Computed at

2025-03-24 12:44:37

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: agm090386002).

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 agm090386002
data_agm090386002
_cell_length_a     3.50980
_cell_length_b     3.50980
_cell_length_c     7.16478
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       88.26076
_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 0.24133 1.00000
  V2 V 0.00000 0.00000 0.75867 1.00000
  Co1 Co 0.50000 0.50000 0.24853 1.00000
  Co2 Co 0.50000 0.50000 0.75147 1.00000
  Co3 Co 0.00000 0.50000 0.00000 1.00000
  Co4 Co 0.50000 0.00000 0.00000 1.00000
  Ni1 Ni 0.00000 0.50000 0.50000 1.00000
  Ni2 Ni 0.50000 0.00000 0.50000 1.00000
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