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V13Au3

Alexandria ALEX

Alex-ID: agm007782003 · Space group: Amm2 (#38)

Basic Information

Formula
V13Au3
Alex-ID
agm007782003
Elements
2
Sites
16
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
227.63
ų
Cell a
6.0655
Å
Cell b
6.0655
Å
Cell c
6.1872
Å
α angle
90.00
°
β angle
90.00
°
γ angle
89.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V13Au3
V
13.00 · 81.3%
Au
3.00 · 18.8%

Energy & Stability

Energy above hull
0.0299
eV/atom
Formation energy
-0.0292
eV/atom
Corrected total energy
-128.8407
eV
Raw total energy
-128.8407
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0243
eV
DOS at Fermi level
16.7749
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B13_7_spg38

Decomposition

V3Au2 V7Au

Computed at

2024-05-15 21:47:15.244574

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: agm007782003).

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 agm007782003
data_agm007782003
_cell_length_a     6.06554
_cell_length_b     6.06554
_cell_length_c     6.18719
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.76147
_cell_volume       227.62966
_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 0.00920 0.50273 0.24149 1.00000
  V2 V 0.49385 0.50615 0.24273 1.00000
  V3 V 0.49727 0.99080 0.24149 1.00000
  V4 V 0.25098 0.26281 0.50000 1.00000
  V5 V 0.73719 0.74902 0.50000 1.00000
  V6 V 0.26724 0.73276 0.50000 1.00000
  V7 V 0.00920 0.50273 0.75851 1.00000
  V8 V 0.49385 0.50615 0.75727 1.00000
  V9 V 0.49727 0.99080 0.75851 1.00000
  V10 V 0.73824 0.26176 0.00000 1.00000
  V11 V 0.26549 0.26984 0.00000 1.00000
  V12 V 0.73016 0.73451 0.00000 1.00000
  V13 V 0.25825 0.74175 0.00000 1.00000
  Au1 Au 0.00772 0.99228 0.24242 1.00000
  Au2 Au 0.73635 0.26365 0.50000 1.00000
  Au3 Au 0.00772 0.99228 0.75758 1.00000
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