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AlV2ZnCo4

Alexandria ALEX

Alex-ID: agm033790265 · Space group: R-3m (#166)

Basic Information

Formula
AlV2ZnCo4
Alex-ID
agm033790265
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
94.54
ų
Cell a
7.0305
Å
Cell b
7.0305
Å
Cell c
7.0305
Å
α angle
33.55
°
β angle
33.55
°
γ angle
33.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlV2ZnCo4
Al
1.00 · 12.5%
V
2.00 · 25.0%
Zn
1.00 · 12.5%
Co
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0006
eV/atom
Formation energy
-0.2764
eV/atom
Corrected total energy
-53.9671
eV
Raw total energy
-53.9671
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6869
Total magnetisation
3.0568
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

VZnCo AlVCo2 VCo3 Zn11Co2

Computed at

2025-07-01 15:51:08

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: agm033790265).

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 agm033790265
data_agm033790265
_cell_length_a     7.03055
_cell_length_b     7.03055
_cell_length_c     7.03055
_cell_angle_alpha  33.54976
_cell_angle_beta   33.54976
_cell_angle_gamma  33.54976
_cell_volume       94.54145
_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
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  V1 V 0.24869 0.24869 0.24869 1.00000
  V2 V 0.75131 0.75131 0.75131 1.00000
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
  Co1 Co 0.62646 0.62646 0.62646 1.00000
  Co2 Co 0.12349 0.12349 0.12349 1.00000
  Co3 Co 0.87651 0.87651 0.87651 1.00000
  Co4 Co 0.37354 0.37354 0.37354 1.00000
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