material

V3Si
ID:

mp-571211
DOI:

10.17188/1276141

Tags: Vanadium silicide (3/1)

Material Details

Final Magnetic Moment
0.006 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
NM
Formation Energy / Atom
0.655 eV

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

Energy Above Hull / Atom
1.118 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
5.04 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

Electronic Structure

Band Structure and Density of States

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

X-Ray Diffraction

    Select radiation source:
  • 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:
Visualize with ELATE
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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Sr4SO3 (mp-1079788) 0.0000 0.200 3
BaSr3O4 (mp-984729) 0.0000 0.044 3
ScH4Pd3 (mp-981386) 0.0000 0.037 3
Sr3CdO4 (mp-981103) 0.0000 0.019 3
SrCa3O4 (mp-978844) 0.0000 0.040 3
TiH (mp-1060435) 0.0000 0.045 2
USe (mp-911057) 0.0000 0.000 2
TcC (mp-1009876) 0.0000 0.650 2
TcC (mp-1009837) 0.0000 0.650 2
MgCd (mp-1039157) 0.0000 0.249 2
Sc (mp-1008681) 0.0000 0.719 1
Ca (mp-10683) 0.0000 0.400 1
C (mp-998866) 0.0000 2.755 1
Sb (mp-133) 0.0000 0.051 1
Na (mp-1093989) 0.0000 1.076 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: V_pv Si
Final Energy/Atom
-7.5142 eV
Corrected Energy
-30.0567 eV
-30.0567 eV = -30.0567 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 52472
Submitted by
User remarks:
  • Vanadium silicide (3/1)

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)