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VZn3Cu2

Alexandria ALEX

Alex-ID: agm005778923 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
VZn3Cu2
Alex-ID
agm005778923
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
79.46
ų
Cell a
2.6686
Å
Cell b
2.6686
Å
Cell c
11.1575
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VZn3Cu2
V
1.00 · 16.7%
Zn
3.00 · 50.0%
Cu
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0250
eV/atom
Formation energy
-0.0368
eV/atom
Corrected total energy
-21.4939
eV
Raw total energy
-21.4939
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2124
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2916_spg44

Decomposition

Zn8Cu5 V Cu

Computed at

2023-08-25 07:50:59.117059

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: agm005778923).

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 agm005778923
data_agm005778923
_cell_length_a     2.66865
_cell_length_b     2.66865
_cell_length_c     11.15751
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       79.46032
_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 0.50000 0.50000 0.50000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.00000 0.67540 1.00000
  Zn3 Zn 0.00000 0.00000 0.32460 1.00000
  Cu1 Cu 0.50000 0.50000 0.83807 1.00000
  Cu2 Cu 0.50000 0.50000 0.16193 1.00000
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