material

VAuS2

ID:

mp-11193

DOI:

10.17188/1187625


Tags: Gold dithiovanadate(III)

Material Details

Final Magnetic Moment
-0.000 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
-1.041 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
7.57 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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]
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.000 171.2
SiC (mp-7631) <0 0 1> <0 0 1> 0.004 108.1
SiC (mp-11714) <0 0 1> <0 0 1> 0.005 108.1
GaAs (mp-2534) <1 1 1> <0 0 1> 0.007 171.2
GaN (mp-804) <1 1 1> <0 0 1> 0.007 153.2
SiC (mp-7631) <1 1 0> <1 0 0> 0.007 245.0
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.010 144.2
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.011 54.1
TePb (mp-19717) <1 1 1> <0 0 1> 0.015 225.2
BN (mp-984) <1 1 1> <0 0 1> 0.017 306.3
GaN (mp-804) <0 0 1> <0 0 1> 0.017 9.0
Ge (mp-32) <1 1 1> <0 0 1> 0.035 171.2
TiO2 (mp-390) <1 0 1> <1 0 1> 0.037 199.2
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.038 216.2
TiO2 (mp-390) <1 0 0> <1 0 0> 0.040 147.0
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.047 225.2
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.054 135.1
PbS (mp-21276) <1 1 1> <0 0 1> 0.056 63.1
KCl (mp-23193) <1 0 0> <0 0 1> 0.056 288.3
CdWO4 (mp-19387) <1 1 0> <0 0 1> 0.059 288.3
CsI (mp-614603) <1 1 1> <0 0 1> 0.059 108.1
WSe2 (mp-1821) <1 0 1> <1 1 1> 0.061 256.0
ZrO2 (mp-2858) <0 1 0> <1 0 1> 0.061 249.1
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.071 279.3
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.076 162.2
GaN (mp-804) <1 0 1> <0 0 1> 0.079 135.1
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.081 98.0
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.087 117.1
CdS (mp-672) <1 1 1> <0 0 1> 0.087 315.3
MoS2 (mp-1434) <1 0 1> <0 0 1> 0.088 207.2
LiF (mp-1138) <1 1 1> <0 0 1> 0.100 117.1
CdTe (mp-406) <1 1 1> <0 0 1> 0.101 225.2
Ni (mp-23) <1 1 1> <0 0 1> 0.103 63.1
Al2O3 (mp-1143) <1 0 0> <1 0 1> 0.109 249.1
InSb (mp-20012) <1 1 1> <0 0 1> 0.120 225.2
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.131 252.3
SiC (mp-11714) <1 0 1> <0 0 1> 0.131 288.3
MgO (mp-1265) <1 1 0> <0 0 1> 0.132 180.2
BaTiO3 (mp-5986) <1 1 1> <1 1 1> 0.133 85.3
SiO2 (mp-6930) <1 1 1> <0 0 1> 0.133 315.3
InP (mp-20351) <1 1 0> <0 0 1> 0.136 252.3
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.141 180.2
NaCl (mp-22862) <1 1 1> <0 0 1> 0.148 171.2
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.150 162.2
AlN (mp-661) <1 1 0> <1 0 0> 0.164 245.0
BN (mp-984) <1 0 1> <0 0 1> 0.165 225.2
YVO4 (mp-19133) <1 1 1> <1 0 1> 0.165 249.1
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.170 117.1
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.171 279.3
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.171 117.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
155 45 66 0 0 0
45 155 66 0 0 0
66 66 371 0 0 0
0 0 0 32 0 0
0 0 0 0 32 0
0 0 0 0 0 55
Compliance Tensor Sij (10-12Pa-1)
7.4 -1.7 -1 0 0 0
-1.7 7.4 -1 0 0 0
-1 -1 3.1 0 0 0
0 0 0 31.2 0 0
0 0 0 0 31.2 0
0 0 0 0 0 18.1
Shear Modulus GV
58 GPa
Bulk Modulus KV
115 GPa
Shear Modulus GR
46 GPa
Bulk Modulus KR
96 GPa
Shear Modulus GVRH
52 GPa
Bulk Modulus KVRH
106 GPa
Elastic Anisotropy
1.47
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: S V_pv Au
Final Energy/Atom
-5.8611 eV
Corrected Energy
-49.5423 eV
-49.5423 eV = -46.8885 eV (uncorrected energy) - 2.6538 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 96089

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)