material

VAu2

ID:

mp-30423

DOI:

10.17188/1204832


Tags: Gold vanadium (2/1)

Material Details

Final Magnetic Moment
3.820 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
0.012 eV

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

Energy Above Hull / Atom
0.029 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
14.57 g/cm3

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

Decomposes To
V3Au + Au
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
Cmcm [63]
Hall
-C 2c 2
Point Group
mmm
Crystal System
orthorhombic

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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.010 125.8
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.010 335.7
GaN (mp-804) <1 1 1> <1 0 0> 0.015 335.4
YVO4 (mp-19133) <0 0 1> <0 1 0> 0.016 209.5
TiO2 (mp-390) <0 0 1> <0 1 0> 0.026 116.4
WS2 (mp-224) <0 0 1> <0 1 0> 0.029 186.2
MoS2 (mp-1434) <0 0 1> <0 1 0> 0.029 186.2
CdS (mp-672) <1 0 1> <1 0 0> 0.039 293.5
BaTiO3 (mp-5986) <0 0 1> <0 1 0> 0.041 209.5
MoSe2 (mp-1634) <1 0 1> <0 1 0> 0.044 209.5
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.053 167.7
KTaO3 (mp-3614) <1 0 0> <0 1 0> 0.055 209.5
CdS (mp-672) <1 1 1> <0 1 0> 0.063 209.5
TbScO3 (mp-31119) <0 1 0> <0 1 0> 0.064 349.1
Ga2O3 (mp-886) <1 1 1> <1 1 1> 0.064 255.3
C (mp-66) <1 1 1> <1 0 1> 0.067 178.3
MgF2 (mp-1249) <1 1 0> <0 1 0> 0.072 186.2
Mg (mp-153) <0 0 1> <0 1 0> 0.075 186.2
CaCO3 (mp-3953) <0 0 1> <1 0 1> 0.077 178.3
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.077 167.7
ZrO2 (mp-2858) <1 0 -1> <1 0 1> 0.095 178.3
Cu (mp-30) <1 0 0> <0 1 0> 0.098 116.4
BN (mp-984) <1 0 1> <1 1 0> 0.099 239.8
GaN (mp-804) <1 0 0> <0 1 0> 0.100 186.2
SiC (mp-8062) <1 1 1> <1 0 1> 0.108 297.2
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.111 167.7
Al (mp-134) <1 0 0> <0 1 0> 0.114 209.5
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 1 0> 0.117 209.5
C (mp-66) <1 0 0> <0 1 0> 0.121 116.4
WSe2 (mp-1821) <0 0 1> <0 1 0> 0.124 116.4
MoSe2 (mp-1634) <0 0 1> <0 1 0> 0.125 116.4
GaSe (mp-1943) <0 0 1> <1 1 0> 0.126 191.8
Mg (mp-153) <1 0 0> <0 1 0> 0.127 186.2
Ge (mp-32) <1 0 0> <0 1 0> 0.127 302.6
InP (mp-20351) <1 1 0> <1 0 0> 0.140 251.5
TiO2 (mp-2657) <1 0 0> <0 1 0> 0.159 302.6
BN (mp-984) <0 0 1> <0 1 0> 0.160 116.4
BN (mp-984) <1 1 0> <0 1 1> 0.170 337.0
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.173 191.5
ZrO2 (mp-2858) <1 1 0> <1 0 1> 0.173 118.9
KP(HO2)2 (mp-23959) <0 1 0> <0 1 0> 0.177 232.7
LiGaO2 (mp-5854) <1 0 1> <1 1 1> 0.180 319.2
ZnO (mp-2133) <0 0 1> <1 1 0> 0.186 335.7
C (mp-66) <1 1 0> <1 1 0> 0.200 143.9
KP(HO2)2 (mp-23959) <1 0 0> <0 1 0> 0.208 116.4
GaAs (mp-2534) <1 0 0> <0 1 0> 0.222 302.6
Au (mp-81) <1 1 0> <0 1 0> 0.243 349.1
Mg (mp-153) <1 1 0> <0 1 0> 0.247 116.4
Cu (mp-30) <1 1 1> <1 0 1> 0.268 178.3
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.269 335.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
241 112 66 0 0 0
112 184 93 0 0 0
66 93 183 0 0 0
0 0 0 60 0 0
0 0 0 0 3 0
0 0 0 0 0 67
Compliance Tensor Sij (10-12Pa-1)
5.8 -3.3 -0.4 0 0 0
-3.3 9.2 -3.5 0 0 0
-0.4 -3.5 7.4 0 0 0
0 0 0 16.8 0 0
0 0 0 0 366.1 0
0 0 0 0 0 14.9
Shear Modulus GV
48 GPa
Bulk Modulus KV
128 GPa
Shear Modulus GR
11 GPa
Bulk Modulus KR
126 GPa
Shear Modulus GVRH
30 GPa
Bulk Modulus KVRH
127 GPa
Elastic Anisotropy
16.18
Poisson's Ratio
0.39

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
54
U Values
--
Pseudopotentials
VASP PAW: V_pv Au
Final Energy/Atom
-5.1963 eV
Corrected Energy
-31.1775 eV
-31.1775 eV = -31.1775 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 58614

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)