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VZnCu

Alexandria ALEX

Alex-ID: agm005647867 · Space group: Cmme (#67)

Basic Information

Formula
VZnCu
Alex-ID
agm005647867
Elements
3
Sites
6
Space group
Cmme (#67)
Crystal system
orthorhombic
Volume
79.73
ų
Cell a
2.5562
Å
Cell b
3.2654
Å
Cell c
12.6443
Å
α angle
97.49
°
β angle
78.52
°
γ angle
129.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VZnCu
V
2.00 · 33.3%
Zn
2.00 · 33.3%
Cu
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0642
eV/atom
Formation energy
0.0230
eV/atom
Corrected total energy
-28.9753
eV
Raw total energy
-28.9753
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
3.7694
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_2410_spg67

Decomposition

Zn8Cu5 V Cu

Computed at

2023-06-18 15:15:31.501150

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: agm005647867).

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 agm005647867
data_agm005647867
_cell_length_a     2.55618
_cell_length_b     3.26538
_cell_length_c     12.64426
_cell_angle_alpha  97.48529
_cell_angle_beta   78.51667
_cell_angle_gamma  129.56728
_cell_volume       79.72925
_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 0.96585 0.27846 0.99424 1.00000
  V2 V 0.80822 0.78136 0.15931 1.00000
  Zn1 Zn 0.28753 0.27477 0.66722 1.00000
  Zn2 Zn 0.48387 0.78369 0.48639 1.00000
  Cu1 Cu 0.64638 0.28407 0.32496 1.00000
  Cu2 Cu 0.12744 0.77520 0.82849 1.00000
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