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V8Au

Alexandria ALEX

Alex-ID: agm007913617 · Space group: I4/mmm (#139)

Basic Information

Formula
V8Au
Alex-ID
agm007913617
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
125.33
ų
Cell a
6.5476
Å
Cell b
6.5476
Å
Cell c
6.5476
Å
α angle
93.21
°
β angle
93.21
°
γ angle
152.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V8Au
V
8.00 · 88.9%
Au
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0092
eV/atom
Formation energy
-0.0469
eV/atom
Corrected total energy
-76.6479
eV
Raw total energy
-76.6479
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7929
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB8_23_spg71

Decomposition

V15Au V7Au

Computed at

2024-05-05 22:28:17.705114

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: agm007913617).

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 agm007913617
data_agm007913617
_cell_length_a     6.54758
_cell_length_b     6.54758
_cell_length_c     6.54758
_cell_angle_alpha  93.20577
_cell_angle_beta   93.20577
_cell_angle_gamma  152.64242
_cell_volume       125.33477
_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 0.67493 0.32507 0.00000 1.00000
  V2 V 0.32507 0.67493 0.00000 1.00000
  V3 V 0.00000 0.66502 0.66502 1.00000
  V4 V 0.32507 0.32507 0.65015 1.00000
  V5 V 0.66502 0.00000 0.66502 1.00000
  V6 V 0.67493 0.67493 0.34985 1.00000
  V7 V 0.00000 0.33498 0.33498 1.00000
  V8 V 0.33498 0.00000 0.33498 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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