material

VSi2

ID:

mp-11190

DOI:

10.17188/1187622


Tags: Vanadium silicide (1/2)

Material Details

Final Magnetic Moment
0.338 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
-0.486 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
4.64 g/cm3

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

Decomposes To
VSi2
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
P6422 [181]
Hall
P 64 2c (0 0 1)
Point Group
622
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]
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.002 126.3
DyScO3 (mp-31120) <1 1 0> <1 1 0> 0.025 251.9
MgO (mp-1265) <1 1 1> <0 0 1> 0.034 126.3
Te2W (mp-22693) <1 0 1> <1 1 0> 0.047 100.8
C (mp-48) <1 1 1> <1 1 0> 0.059 100.8
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.085 126.3
TbScO3 (mp-31119) <1 1 0> <1 1 0> 0.086 251.9
LiNbO3 (mp-3731) <1 0 1> <1 0 0> 0.094 232.7
LiF (mp-1138) <1 1 1> <0 0 1> 0.097 342.9
AlN (mp-661) <0 0 1> <1 1 1> 0.097 160.6
WS2 (mp-224) <1 1 1> <0 0 1> 0.098 234.6
LiGaO2 (mp-5854) <0 1 1> <1 0 1> 0.105 171.2
Al (mp-134) <1 1 1> <0 0 1> 0.105 342.9
CsI (mp-614603) <1 1 0> <1 0 0> 0.112 87.3
Ni (mp-23) <1 0 0> <1 0 0> 0.116 232.7
CdWO4 (mp-19387) <0 0 1> <1 1 1> 0.119 214.1
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.126 116.4
KCl (mp-23193) <1 1 0> <1 0 0> 0.129 58.2
SrTiO3 (mp-4651) <1 1 0> <1 1 0> 0.133 251.9
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.152 144.4
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.154 126.3
NdGaO3 (mp-3196) <0 0 1> <1 0 1> 0.155 273.9
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.155 126.3
GaN (mp-804) <1 0 1> <1 1 0> 0.160 151.1
YVO4 (mp-19133) <1 0 0> <1 0 0> 0.160 232.7
MgO (mp-1265) <1 1 0> <1 0 0> 0.168 232.7
LiF (mp-1138) <1 1 0> <1 0 0> 0.170 261.8
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.193 342.9
BN (mp-984) <0 0 1> <0 0 1> 0.204 72.2
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.206 87.3
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.207 100.8
GaN (mp-804) <1 1 1> <1 0 1> 0.212 273.9
YAlO3 (mp-3792) <1 0 0> <1 0 1> 0.213 239.6
CdWO4 (mp-19387) <1 1 0> <1 0 1> 0.220 205.4
KCl (mp-23193) <1 0 0> <1 1 0> 0.227 201.5
C (mp-66) <1 1 0> <1 1 0> 0.229 251.9
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.239 87.3
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.240 126.3
Ga2O3 (mp-886) <1 0 1> <1 0 1> 0.242 136.9
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.258 320.0
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.259 288.8
CaF2 (mp-2741) <1 1 0> <1 0 0> 0.261 87.3
C (mp-48) <1 1 0> <1 1 0> 0.262 100.8
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.279 72.2
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.279 53.5
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.281 270.7
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.282 162.4
KCl (mp-23193) <1 1 1> <0 0 1> 0.294 72.2
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.297 174.5
Mg (mp-153) <1 0 0> <1 0 0> 0.302 203.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
365 58 76 0 0 0
58 365 76 0 0 0
76 76 428 0 0 0
0 0 0 134 0 0
0 0 0 0 134 0
0 0 0 0 0 153
Compliance Tensor Sij (10-12Pa-1)
2.9 -0.4 -0.4 0 0 0
-0.4 2.9 -0.4 0 0 0
-0.4 -0.4 2.5 0 0 0
0 0 0 7.5 0 0
0 0 0 0 7.5 0
0 0 0 0 0 6.5
Shear Modulus GV
147 GPa
Bulk Modulus KV
175 GPa
Shear Modulus GR
146 GPa
Bulk Modulus KR
174 GPa
Shear Modulus GVRH
147 GPa
Bulk Modulus KVRH
175 GPa
Elastic Anisotropy
0.05
Poisson's Ratio
0.17

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
21
U Values
--
Pseudopotentials
VASP PAW: Si V_pv
Final Energy/Atom
-7.1288 eV
Corrected Energy
-64.1596 eV
-64.1596 eV = -64.1596 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 96025

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)