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V2CrCo6

Alexandria ALEX

Alex-ID: agm005791546 · Space group: P-3m1 (#164)

Basic Information

Formula
V2CrCo6
Alex-ID
agm005791546
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
105.05
ų
Cell a
5.2461
Å
Cell b
4.8086
Å
Cell c
4.8086
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2CrCo6
V
2.00 · 22.2%
Cr
1.00 · 11.1%
Co
6.00 · 66.7%

Energy & Stability

Energy above hull
0.2723
eV/atom
Formation energy
0.1313
eV/atom
Corrected total energy
-69.4220
eV
Raw total energy
-69.4220
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.1040
Total magnetisation
1.5960
μB

Additional Information

Prototype ID

AB2C6_687_spg164

Decomposition

Cr VCo3

Computed at

2023-07-09 19:50:42.047186

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: agm005791546).

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 agm005791546
data_agm005791546
_cell_length_a     5.24611
_cell_length_b     4.80858
_cell_length_c     4.80857
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00006
_cell_angle_gamma  90.00000
_cell_volume       105.05114
_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 0.36631 0.66667 0.33333 1.00000
  V2 V 0.63369 0.33333 0.66667 1.00000
  Cr1 Cr 0.50000 0.00000 0.00000 1.00000
  Co1 Co 0.81977 0.82526 0.65051 1.00000
  Co2 Co 0.81977 0.82526 0.17474 1.00000
  Co3 Co 0.18023 0.65051 0.82526 1.00000
  Co4 Co 0.81977 0.34949 0.17474 1.00000
  Co5 Co 0.18023 0.17474 0.82526 1.00000
  Co6 Co 0.18023 0.17474 0.34949 1.00000
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