material

V3Si

ID:

mp-571211

DOI:

10.17188/1276141


Tags: Vanadium silicide (3/1)

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
Non-magnetic
Formation Energy / Atom
0.648 eV

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

Energy Above Hull / Atom
1.113 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
5.02 g/cm3

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

Decomposes To
V3Si
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
Im3m [229]
Hall
-I 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]
LiNbO3 (mp-3731) <1 0 1> <1 1 0> -0.854 309.2
CdWO4 (mp-19387) <0 0 1> <1 1 0> -0.340 274.8
Te2W (mp-22693) <0 1 1> <1 0 0> -0.340 291.5
GaTe (mp-542812) <1 0 -1> <1 1 0> -0.307 309.2
Mg (mp-153) <1 1 0> <1 1 0> -0.161 171.8
SiC (mp-7631) <0 0 1> <1 0 0> -0.100 267.2
MgF2 (mp-1249) <1 0 0> <1 0 0> -0.098 315.8
SiC (mp-11714) <0 0 1> <1 0 0> -0.094 267.2
AlN (mp-661) <0 0 1> <1 0 0> -0.089 194.3
GaTe (mp-542812) <0 0 1> <1 1 0> -0.053 309.2
BaTiO3 (mp-5986) <1 1 1> <1 0 0> -0.040 315.8
CdS (mp-672) <1 0 0> <1 0 0> -0.029 145.7
Cu (mp-30) <1 1 1> <1 1 1> 0.000 294.5
NaCl (mp-22862) <1 1 1> <1 1 1> 0.000 168.3
NaCl (mp-22862) <1 1 0> <1 1 0> 0.000 137.4
Fe3O4 (mp-19306) <1 1 1> <1 1 1> 0.000 126.2
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.000 103.1
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.001 218.6
GaP (mp-2490) <1 0 0> <1 0 0> 0.002 121.4
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.002 336.6
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.004 121.4
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.004 194.3
PbSe (mp-2201) <1 0 0> <1 0 0> 0.004 194.3
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.007 68.7
GaN (mp-804) <1 0 1> <1 1 1> 0.010 210.4
AlN (mp-661) <1 0 1> <1 0 0> 0.011 267.2
WS2 (mp-224) <0 0 1> <1 1 1> 0.011 168.3
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.011 168.3
Mg (mp-153) <1 1 1> <1 0 0> 0.012 121.4
ZrO2 (mp-2858) <1 0 -1> <1 1 1> 0.012 252.4
C (mp-48) <1 0 1> <1 1 0> 0.013 240.5
MgO (mp-1265) <1 1 1> <1 1 1> 0.016 126.2
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.017 364.3
MgO (mp-1265) <1 1 0> <1 1 0> 0.018 103.1
GaSb (mp-1156) <1 0 0> <1 0 0> 0.018 194.3
CdTe (mp-406) <1 0 0> <1 0 0> 0.021 218.6
Ga2O3 (mp-886) <1 1 0> <1 1 1> 0.025 294.5
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.025 309.2
BN (mp-984) <0 0 1> <1 1 1> 0.026 168.3
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.029 315.8
InSb (mp-20012) <1 0 0> <1 0 0> 0.032 218.6
Al (mp-134) <1 1 0> <1 1 0> 0.033 68.7
GaN (mp-804) <1 1 1> <1 0 0> 0.035 121.4
TiO2 (mp-390) <1 0 0> <1 1 1> 0.036 294.5
Au (mp-81) <1 0 0> <1 1 1> 0.037 210.4
CdSe (mp-2691) <1 0 0> <1 0 0> 0.037 194.3
Mg (mp-153) <0 0 1> <1 1 1> 0.042 168.3
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.043 294.5
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.044 126.2
ZnO (mp-2133) <1 0 1> <1 1 1> 0.046 294.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
286 55 55 -0 0 0
55 286 55 0 -0 0
55 55 286 0 0 -0
-0 0 0 -55 0 0
0 -0 0 0 -55 0
0 0 -0 0 0 -55
Compliance Tensor Sij (10-12Pa-1)
3.7 -0.6 -0.6 0 0 0
-0.6 3.7 -0.6 0 0 0
-0.6 -0.6 3.7 0 0 0
0 0 0 -18.2 0 0
0 0 0 0 -18.2 0
0 0 0 0 0 -18.2
Shear Modulus GV
13 GPa
Bulk Modulus KV
132 GPa
Shear Modulus GR
-134 GPa
Bulk Modulus KR
132 GPa
Shear Modulus GVRH
-60 GPa
Bulk Modulus KVRH
132 GPa
Elastic Anisotropy
-5.50
Poisson's Ratio
0.77

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: V_pv Si
Final Energy/Atom
-7.5164 eV
Corrected Energy
-60.1310 eV
-60.1310 eV = -60.1310 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 52472

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)