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VGaAu

Alexandria ALEX

Alex-ID: agm005649099 · Space group: P4/nmm (#129)

Basic Information

Formula
VGaAu
Alex-ID
agm005649099
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
93.56
ų
Cell a
3.2036
Å
Cell b
3.2019
Å
Cell c
9.6662
Å
α angle
90.00
°
β angle
70.66
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VGaAu
V
2.00 · 33.3%
Ga
2.00 · 33.3%
Au
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0214
eV/atom
Formation energy
-0.1702
eV/atom
Corrected total energy
-31.8720
eV
Raw total energy
-31.8720
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6832
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7571_spg129

Decomposition

V2Ga GaAu2

Computed at

2023-06-19 12:59:16.092373

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: agm005649099).

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 agm005649099
data_agm005649099
_cell_length_a     3.20363
_cell_length_b     3.20191
_cell_length_c     9.66625
_cell_angle_alpha  89.99657
_cell_angle_beta   70.65840
_cell_angle_gamma  89.99913
_cell_volume       93.55766
_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 0.69023 0.24769 0.56367 1.00000
  V2 V 0.31418 0.74772 0.43956 1.00000
  Ga1 Ga 0.97847 0.24785 0.27525 1.00000
  Ga2 Ga 0.02603 0.74776 0.72801 1.00000
  Au1 Au 0.36437 0.24770 0.88993 1.00000
  Au2 Au 0.64018 0.74783 0.11328 1.00000
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