material

VSi2

ID:

mp-10711

DOI:

10.17188/1187307


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
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
P6222 [180]
Hall
P 62 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> 0.026 251.9
MgO (mp-1265) <1 1 1> <0 0 1> 0.033 126.3
Te2W (mp-22693) <1 0 1> <1 1 0> 0.045 100.8
C (mp-48) <1 1 1> <1 1 0> 0.061 100.8
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.083 126.3
TbScO3 (mp-31119) <1 1 0> <1 1 0> 0.088 251.9
LiNbO3 (mp-3731) <1 0 1> <1 0 0> 0.094 232.7
AlN (mp-661) <0 0 1> <1 1 1> 0.098 160.5
LiF (mp-1138) <1 1 1> <0 0 1> 0.099 342.9
WS2 (mp-224) <1 1 1> <0 0 1> 0.099 234.6
Al (mp-134) <1 1 1> <0 0 1> 0.103 342.9
LiGaO2 (mp-5854) <0 1 1> <1 0 1> 0.106 171.1
CsI (mp-614603) <1 1 0> <1 0 0> 0.112 87.3
Ni (mp-23) <1 0 0> <1 0 0> 0.117 232.7
CdWO4 (mp-19387) <0 0 1> <1 1 1> 0.119 214.0
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.127 116.3
KCl (mp-23193) <1 1 0> <1 0 0> 0.128 58.2
SrTiO3 (mp-4651) <1 1 0> <1 1 0> 0.131 251.9
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.151 126.3
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.152 144.4
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.153 126.3
NdGaO3 (mp-3196) <0 0 1> <1 0 1> 0.157 273.8
YVO4 (mp-19133) <1 0 0> <1 0 0> 0.158 232.7
GaN (mp-804) <1 0 1> <1 1 0> 0.162 151.1
MgO (mp-1265) <1 1 0> <1 0 0> 0.166 232.7
LiF (mp-1138) <1 1 0> <1 0 0> 0.168 261.8
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.190 342.9
BN (mp-984) <0 0 1> <0 0 1> 0.201 72.2
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.204 100.8
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.207 87.3
GaN (mp-804) <1 1 1> <1 0 1> 0.213 273.8
YAlO3 (mp-3792) <1 0 0> <1 0 1> 0.214 239.6
CdWO4 (mp-19387) <1 1 0> <1 0 1> 0.219 205.4
KCl (mp-23193) <1 0 0> <1 1 0> 0.231 201.5
C (mp-66) <1 1 0> <1 1 0> 0.231 251.9
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.241 87.3
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.243 126.3
Ga2O3 (mp-886) <1 0 1> <1 0 1> 0.245 136.9
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.255 319.9
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.256 288.7
CaF2 (mp-2741) <1 1 0> <1 0 0> 0.258 87.3
C (mp-48) <1 1 0> <1 1 0> 0.261 100.8
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.276 72.2
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.276 53.5
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.284 270.7
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.284 162.4
KCl (mp-23193) <1 1 1> <0 0 1> 0.290 72.2
Mg (mp-153) <1 0 0> <1 0 0> 0.299 203.6
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.300 174.5
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 0 154
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
148 GPa
Bulk Modulus KV
175 GPa
Shear Modulus GR
146 GPa
Bulk Modulus KR
174 GPa
Shear Modulus GVRH
147 GPa
Bulk Modulus KVRH
174 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
  • 652492
  • 652524
  • 652528
  • 652504
  • 77371
  • 603134

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)