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VZnCo2

Alexandria ALEX

Alex-ID: agm002901079 · Space group: I-42d (#122)

Basic Information

Formula
VZnCo2
Alex-ID
agm002901079
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
103.96
ų
Cell a
6.3501
Å
Cell b
6.3501
Å
Cell c
5.1777
Å
α angle
52.18
°
β angle
52.18
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VZnCo2
Zn
2.00 · 25.0%
Co
4.00 · 50.0%
V
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4841
eV/atom
Formation energy
0.3405
eV/atom
Corrected total energy
-46.5644
eV
Raw total energy
-46.5644
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4293
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

VZnCo Zn11Co2 VCo3

Computed at

2020-06-28 08:29:42

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: agm002901079).

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 agm002901079
data_agm002901079
_cell_length_a     6.35013
_cell_length_b     6.35013
_cell_length_c     5.17770
_cell_angle_alpha  52.17735
_cell_angle_beta   52.17735
_cell_angle_gamma  90.00000
_cell_volume       103.95874
_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
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.75000 0.25000 0.50000 1.00000
  Co1 Co 0.59417 0.12500 0.25000 1.00000
  Co2 Co 0.15583 0.62500 0.25000 1.00000
  Co3 Co 0.37500 0.40583 0.75000 1.00000
  Co4 Co 0.87500 0.84417 0.75000 1.00000
  V1 V 0.50000 0.50000 0.00000 1.00000
  V2 V 0.25000 0.75000 0.50000 1.00000
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