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V15Au4

Alexandria ALEX

Alex-ID: agm073024364 · Space group: I-43d (#220)

Basic Information

Formula
V15Au4
Alex-ID
agm073024364
Elements
2
Sites
38
Space group
I-43d (#220)
Crystal system
cubic
Volume
557.82
ų
Cell a
8.9820
Å
Cell b
8.9820
Å
Cell c
8.9820
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V15Au4
V
30.00 · 78.9%
Au
8.00 · 21.1%

Energy & Stability

Energy above hull
0.2094
eV/atom
Formation energy
0.1512
eV/atom
Corrected total energy
-294.0315
eV
Raw total energy
-294.0315
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
48.1265
Total magnetisation
0.0011
μB

Additional Information

Prototype ID

A4B15_2_spg220

Decomposition

V3Au2 V7Au

Computed at

2024-10-20 07:29:34

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: agm073024364).

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 agm073024364
data_agm073024364
_cell_length_a     8.98198
_cell_length_b     8.98198
_cell_length_c     8.98198
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       557.81992
_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 0.70327 0.05832 0.93639 1.00000
  V2 V 0.75000 0.87500 0.12500 1.00000
  V3 V 0.14495 0.87807 0.44168 1.00000
  V4 V 0.73312 0.35505 0.79673 1.00000
  V5 V 0.56361 0.62193 0.76688 1.00000
  V6 V 0.23312 0.29673 0.85505 1.00000
  V7 V 0.79673 0.73312 0.35505 1.00000
  V8 V 0.37807 0.64495 0.94168 1.00000
  V9 V 0.06361 0.26688 0.12193 1.00000
  V10 V 0.93639 0.70327 0.05832 1.00000
  V11 V 0.44168 0.14495 0.87807 1.00000
  V12 V 0.29673 0.85505 0.23312 1.00000
  V13 V 0.12500 0.75000 0.87500 1.00000
  V14 V 0.35505 0.79673 0.73312 1.00000
  V15 V 0.37500 0.25000 0.62500 1.00000
  V16 V 0.12193 0.06361 0.26688 1.00000
  V17 V 0.94168 0.37807 0.64495 1.00000
  V18 V 0.43639 0.55832 0.20327 1.00000
  V19 V 0.64495 0.94168 0.37807 1.00000
  V20 V 0.62500 0.37500 0.25000 1.00000
  V21 V 0.05832 0.93639 0.70327 1.00000
  V22 V 0.87807 0.44168 0.14495 1.00000
  V23 V 0.85505 0.23312 0.29673 1.00000
  V24 V 0.76688 0.56361 0.62193 1.00000
  V25 V 0.55832 0.20327 0.43639 1.00000
  V26 V 0.62193 0.76688 0.56361 1.00000
  V27 V 0.20327 0.43639 0.55832 1.00000
  V28 V 0.25000 0.62500 0.37500 1.00000
  V29 V 0.26688 0.12193 0.06361 1.00000
  V30 V 0.87500 0.12500 0.75000 1.00000
  Au1 Au 0.50000 0.00000 0.59806 1.00000
  Au2 Au 0.00000 0.59806 0.50000 1.00000
  Au3 Au 0.50000 0.00000 0.09806 1.00000
  Au4 Au 0.40194 0.40194 0.40194 1.00000
  Au5 Au 0.90194 0.90194 0.90194 1.00000
  Au6 Au 0.00000 0.09806 0.50000 1.00000
  Au7 Au 0.09806 0.50000 0.00000 1.00000
  Au8 Au 0.59806 0.50000 0.00000 1.00000
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