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VZnAu

Alexandria ALEX

Alex-ID: agm005689937 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
VZnAu
Alex-ID
agm005689937
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
90.61
ų
Cell a
6.6461
Å
Cell b
6.6461
Å
Cell c
3.8776
Å
α angle
90.00
°
β angle
90.00
°
γ angle
148.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VZnAu
V
2.00 · 33.3%
Zn
2.00 · 33.3%
Au
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0665
eV/atom
Formation energy
-0.0854
eV/atom
Corrected total energy
-27.8608
eV
Raw total energy
-27.8608
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0112
eV
DOS at Fermi level
3.2509
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_30_spg11

Decomposition

Zn2Au V7Au ZnAu

Computed at

2023-06-20 15:28:15.322036

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: agm005689937).

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 agm005689937
data_agm005689937
_cell_length_a     6.64612
_cell_length_b     6.64612
_cell_length_c     3.87763
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  148.05910
_cell_volume       90.61374
_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 0.75277 0.24723 0.25000 1.00000
  V2 V 0.24723 0.75277 0.75000 1.00000
  Zn1 Zn 0.41148 0.58852 0.25000 1.00000
  Zn2 Zn 0.58852 0.41148 0.75000 1.00000
  Au1 Au 0.91282 0.08718 0.75000 1.00000
  Au2 Au 0.08718 0.91282 0.25000 1.00000
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