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ZrVCo

Alexandria ALEX

Alex-ID: agm003209201 · Space group: Amm2 (#38)

Basic Information

Formula
ZrVCo
Alex-ID
agm003209201
Elements
3
Sites
12
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
182.35
ų
Cell a
4.9653
Å
Cell b
4.9653
Å
Cell c
8.3670
Å
α angle
90.00
°
β angle
90.00
°
γ angle
117.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrVCo
Zr
4.00 · 33.3%
V
4.00 · 33.3%
Co
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0289
eV/atom
Formation energy
-0.2154
eV/atom
Corrected total energy
-101.7470
eV
Raw total energy
-101.7470
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0250
eV
DOS at Fermi level
12.7987
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_47_spg38

Decomposition

Zr7Co3 Zr2VCo2 V3Co

Computed at

2021-12-04 17:27:41.939126

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: agm003209201).

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 agm003209201
data_agm003209201
_cell_length_a     4.96530
_cell_length_b     4.96530
_cell_length_c     8.36697
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  117.87140
_cell_volume       182.35208
_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
  Zr1 Zr 0.67280 0.32720 0.31883 1.00000
  Zr2 Zr 0.33671 0.66329 0.19768 1.00000
  Zr3 Zr 0.33671 0.66329 0.80232 1.00000
  Zr4 Zr 0.67280 0.32720 0.68117 1.00000
  V1 V 0.14946 0.85054 0.50000 1.00000
  V2 V 0.34066 0.16363 0.00000 1.00000
  V3 V 0.83637 0.65934 0.00000 1.00000
  V4 V 0.83123 0.16877 0.00000 1.00000
  Co1 Co 0.00473 0.99527 0.25278 1.00000
  Co2 Co 0.00473 0.99527 0.74722 1.00000
  Co3 Co 0.65229 0.83734 0.50000 1.00000
  Co4 Co 0.16266 0.34771 0.50000 1.00000
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