material

V3Au

ID:

mp-839

DOI:

10.17188/1308070


Tags: Gold vanadium (1/3)

Material Details

Final Magnetic Moment
2.300 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Unknown
Formation Energy / Atom
-0.037 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
9.99 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
0.000 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
Pm3n [223]
Hall
-P 4n 2 3
Point Group
m3m
Crystal System
cubic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.003 165.1
InAs (mp-20305) <1 0 0> <1 0 0> 0.006 190.6
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.012 190.6
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.013 165.1
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.014 119.1
C (mp-66) <1 1 1> <1 1 1> 0.015 288.9
Si (mp-149) <1 0 0> <1 0 0> 0.018 119.1
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.024 288.9
CdS (mp-672) <1 0 1> <1 0 0> 0.026 357.4
TePb (mp-19717) <1 0 0> <1 0 0> 0.030 214.4
GaSe (mp-1943) <0 0 1> <1 1 1> 0.033 165.1
LiGaO2 (mp-5854) <0 1 1> <1 1 0> 0.038 303.2
Cu (mp-30) <1 1 0> <1 1 0> 0.039 202.2
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.040 123.8
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.041 123.8
SiC (mp-8062) <1 0 0> <1 0 0> 0.041 95.3
InP (mp-20351) <1 1 0> <1 1 0> 0.048 101.1
BN (mp-984) <0 0 1> <1 0 0> 0.052 190.6
PbS (mp-21276) <1 1 0> <1 1 0> 0.067 101.1
GaN (mp-804) <1 0 0> <1 0 0> 0.071 285.9
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.085 303.2
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.087 190.6
C (mp-48) <0 0 1> <1 1 1> 0.090 165.1
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.096 123.8
Mg (mp-153) <1 0 0> <1 0 0> 0.118 285.9
ZnO (mp-2133) <1 1 0> <1 1 0> 0.118 269.5
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.120 214.4
LiF (mp-1138) <1 0 0> <1 0 0> 0.122 214.4
Al (mp-134) <1 0 0> <1 0 0> 0.124 214.4
Cu (mp-30) <1 0 0> <1 0 0> 0.146 119.1
Te2W (mp-22693) <0 1 0> <1 0 0> 0.146 214.4
CdSe (mp-2691) <1 0 0> <1 0 0> 0.162 190.6
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.170 269.5
CdS (mp-672) <1 1 0> <1 1 0> 0.172 101.1
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.176 214.4
MgO (mp-1265) <1 1 1> <1 1 1> 0.179 123.8
MgO (mp-1265) <1 1 0> <1 1 0> 0.184 101.1
CdS (mp-672) <1 0 0> <1 0 0> 0.191 143.0
DyScO3 (mp-31120) <0 1 1> <1 1 0> 0.199 269.5
GaN (mp-804) <0 0 1> <1 1 0> 0.208 134.8
LaF3 (mp-905) <1 0 0> <1 0 0> 0.211 214.4
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.216 336.9
Mg (mp-153) <1 0 1> <1 1 1> 0.218 206.3
GaSb (mp-1156) <1 0 0> <1 0 0> 0.219 190.6
SrTiO3 (mp-4651) <1 0 1> <1 1 0> 0.227 269.5
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.229 214.4
ZnO (mp-2133) <0 0 1> <1 1 1> 0.242 123.8
SiC (mp-8062) <1 1 0> <1 1 0> 0.244 303.2
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.261 285.9
Mg (mp-153) <1 1 1> <1 0 0> 0.264 119.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
346 107 107 0 0 0
107 346 107 0 0 0
107 107 346 0 0 0
0 0 0 52 0 0
0 0 0 0 52 0
0 0 0 0 0 52
Compliance Tensor Sij (10-12Pa-1)
3.4 -0.8 -0.8 0 0 0
-0.8 3.4 -0.8 0 0 0
-0.8 -0.8 3.4 0 0 0
0 0 0 19.4 0 0
0 0 0 0 19.4 0
0 0 0 0 0 19.4
Shear Modulus GV
79 GPa
Bulk Modulus KV
186 GPa
Shear Modulus GR
67 GPa
Bulk Modulus KR
186 GPa
Shear Modulus GVRH
73 GPa
Bulk Modulus KVRH
186 GPa
Elastic Anisotropy
0.90
Poisson's Ratio
0.33

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: V_pv Au
Final Energy/Atom
-7.6639 eV
Corrected Energy
-61.3115 eV
-61.3115 eV = -61.3115 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 612456
  • 612451
  • 58612
  • 612459

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)