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VZnAu2

Alexandria ALEX

Alex-ID: agm002902503 · Space group: I-42d (#122)

Basic Information

Formula
VZnAu2
Alex-ID
agm002902503
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
145.76
ų
Cell a
3.9202
Å
Cell b
3.9202
Å
Cell c
9.8811
Å
α angle
78.56
°
β angle
78.56
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VZnAu2
Zn
2.00 · 25.0%
Au
4.00 · 50.0%
V
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4431
eV/atom
Formation energy
0.3011
eV/atom
Corrected total energy
-31.4945
eV
Raw total energy
-31.4944
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3524
Total magnetisation
5.8840
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

V7Au Zn2Au3 ZnAu3

Computed at

2020-07-01 13:08:41

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: agm002902503).

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 agm002902503
data_agm002902503
_cell_length_a     3.92024
_cell_length_b     3.92024
_cell_length_c     9.88114
_cell_angle_alpha  78.55836
_cell_angle_beta   78.55836
_cell_angle_gamma  90.00000
_cell_volume       145.75796
_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
  Au1 Au 0.62813 0.12500 0.25000 1.00000
  Au2 Au 0.12187 0.62500 0.25000 1.00000
  Au3 Au 0.37500 0.37187 0.75000 1.00000
  Au4 Au 0.87500 0.87813 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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