material

VPt3

ID:

mp-372

DOI:

10.17188/1207326


Tags: Platinum vanadium (3/1) - HT Platinum vanadium (3/1)

Material Details

Final Magnetic Moment
1.303 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
-0.446 eV

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

Energy Above Hull / Atom
0.013 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
17.47 g/cm3

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

Decomposes To
VPt3
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
Pm3m [221]
Hall
-P 4 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%)

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) <0 0 1> <1 1 1> 0.001 80.0
Ag (mp-124) <1 0 0> <1 0 0> 0.001 138.6
Ag (mp-124) <1 1 0> <1 1 0> 0.002 196.1
Ni (mp-23) <1 0 0> <1 0 0> 0.002 61.6
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.006 106.7
CdSe (mp-2691) <1 0 0> <1 0 0> 0.007 77.0
CsI (mp-614603) <1 0 0> <1 0 0> 0.008 61.6
CsI (mp-614603) <1 1 0> <1 1 0> 0.008 87.1
CsI (mp-614603) <1 1 1> <1 1 1> 0.008 106.7
PbS (mp-21276) <1 1 1> <1 1 1> 0.010 186.8
SiC (mp-8062) <1 0 0> <1 0 0> 0.019 77.0
Au (mp-81) <1 0 0> <1 0 0> 0.021 138.6
Au (mp-81) <1 1 0> <1 1 0> 0.022 196.1
GaSb (mp-1156) <1 0 0> <1 0 0> 0.024 77.0
KCl (mp-23193) <1 1 0> <1 1 0> 0.024 174.3
CdS (mp-672) <0 0 1> <1 1 1> 0.036 106.7
GaN (mp-804) <1 1 0> <1 1 0> 0.037 87.1
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.050 30.8
C (mp-48) <1 0 0> <1 1 0> 0.055 174.3
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.056 77.0
Mg (mp-153) <1 1 0> <1 1 0> 0.060 87.1
PbSe (mp-2201) <1 0 0> <1 0 0> 0.060 77.0
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.062 138.6
GaN (mp-804) <0 0 1> <1 1 1> 0.073 26.7
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.075 61.6
InAs (mp-20305) <1 0 0> <1 0 0> 0.076 77.0
WS2 (mp-224) <0 0 1> <1 1 1> 0.100 26.7
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.101 26.7
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.116 53.4
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.124 277.3
SiC (mp-11714) <0 0 1> <1 1 1> 0.132 106.7
GaN (mp-804) <1 0 0> <1 1 0> 0.136 152.5
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.147 61.6
SiC (mp-7631) <0 0 1> <1 1 1> 0.148 106.7
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.149 43.6
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.175 231.1
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.193 30.8
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.201 43.6
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.202 43.6
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.209 217.8
TeO2 (mp-2125) <0 1 1> <1 1 0> 0.213 152.5
Mg (mp-153) <1 1 1> <1 1 1> 0.214 213.4
InP (mp-20351) <1 1 1> <1 1 1> 0.220 186.8
SiC (mp-11714) <1 0 0> <1 1 0> 0.224 283.2
Mg (mp-153) <0 0 1> <1 1 1> 0.225 26.7
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.228 138.6
Mg (mp-153) <1 0 0> <1 1 0> 0.245 152.5
NdGaO3 (mp-3196) <1 0 1> <1 1 1> 0.248 53.4
C (mp-66) <1 1 0> <1 1 0> 0.256 196.1
MoS2 (mp-1434) <1 1 1> <1 1 0> 0.261 239.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
350 187 187 0 0 0
187 350 187 0 0 0
187 187 350 0 0 0
0 0 0 135 0 0
0 0 0 0 135 0
0 0 0 0 0 135
Compliance Tensor Sij (10-12Pa-1)
4.6 -1.6 -1.6 0 0 0
-1.6 4.6 -1.6 0 0 0
-1.6 -1.6 4.6 0 0 0
0 0 0 7.4 0 0
0 0 0 0 7.4 0
0 0 0 0 0 7.4
Shear Modulus GV
113 GPa
Bulk Modulus KV
241 GPa
Shear Modulus GR
107 GPa
Bulk Modulus KR
241 GPa
Shear Modulus GVRH
110 GPa
Bulk Modulus KVRH
241 GPa
Elastic Anisotropy
0.31
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: V_pv Pt
Final Energy/Atom
-7.2571 eV
Corrected Energy
-29.0282 eV
-29.0282 eV = -29.0282 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 105841
  • 649826

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)