material

SiC

ID:

mp-7140

DOI:

10.17188/1286631


Tags: Silicon carbide Silicon carbide (1/1) Silicon carbide - 2H Moissanite 2H Moissanite-2H

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
Unknown
Formation Energy / Atom
-0.201 eV

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

Energy Above Hull / Atom
0.004 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
3.17 g/cm3

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

Decomposes To
SiC
Band Gap
2.303 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
P63mc [186]
Hall
P 6c 2c
Point Group
6mm
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]
GaN (mp-804) <0 0 1> <0 0 1> 0.001 107.6
SiC (mp-11714) <0 0 1> <0 0 1> 0.002 8.3
GaP (mp-2490) <1 1 1> <0 0 1> 0.002 157.3
SiC (mp-7631) <0 0 1> <0 0 1> 0.003 8.3
TePb (mp-19717) <1 1 1> <0 0 1> 0.005 74.5
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.005 107.6
SiC (mp-11714) <1 0 0> <1 0 0> 0.006 31.4
SiC (mp-11714) <1 1 0> <1 1 0> 0.006 54.3
SiC (mp-8062) <1 1 1> <0 0 1> 0.009 33.1
SiC (mp-7631) <1 0 0> <1 0 0> 0.010 47.1
SiC (mp-7631) <1 1 0> <1 1 0> 0.010 81.5
C (mp-66) <1 1 0> <1 1 0> 0.023 54.3
TePb (mp-19717) <1 1 0> <1 1 0> 0.024 244.5
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.024 157.3
CsI (mp-614603) <1 1 1> <0 0 1> 0.036 107.6
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.041 33.1
KP(HO2)2 (mp-23959) <1 0 0> <1 1 1> 0.048 113.6
KP(HO2)2 (mp-23959) <0 0 1> <1 1 1> 0.051 227.2
Ge (mp-32) <1 1 1> <0 0 1> 0.055 58.0
C (mp-48) <0 0 1> <0 0 1> 0.065 99.4
InP (mp-20351) <1 0 0> <1 1 1> 0.069 142.0
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 1 1> 0.070 113.6
LiGaO2 (mp-5854) <0 1 0> <1 1 0> 0.072 163.0
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.079 207.0
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.091 165.6
KTaO3 (mp-3614) <1 0 0> <1 0 1> 0.098 195.1
ZrO2 (mp-2858) <1 1 0> <1 0 1> 0.103 159.6
ZrO2 (mp-2858) <1 1 1> <0 0 1> 0.105 207.0
Al2O3 (mp-1143) <1 0 0> <1 1 1> 0.106 312.4
NaCl (mp-22862) <1 0 0> <1 0 1> 0.108 195.1
Al (mp-134) <1 0 0> <1 0 1> 0.110 195.1
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.111 109.8
DyScO3 (mp-31120) <0 0 1> <1 0 1> 0.113 124.2
ZnO (mp-2133) <1 1 1> <1 1 0> 0.115 190.2
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.119 165.6
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.128 244.5
Te2Mo (mp-602) <1 1 0> <1 0 0> 0.130 94.1
GaAs (mp-2534) <1 1 1> <0 0 1> 0.137 58.0
Si (mp-149) <1 1 1> <0 0 1> 0.143 157.3
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.155 157.3
MoSe2 (mp-1634) <1 1 0> <0 0 1> 0.161 264.9
TiO2 (mp-390) <0 0 1> <0 0 1> 0.168 157.3
BN (mp-984) <1 0 0> <1 0 0> 0.181 78.4
BN (mp-984) <1 0 1> <1 1 0> 0.182 81.5
MgAl2O4 (mp-3536) <1 1 0> <1 0 1> 0.185 283.8
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.186 156.9
Cu (mp-30) <1 0 0> <1 0 0> 0.187 78.4
Cu (mp-30) <1 1 1> <1 1 0> 0.187 135.9
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.192 163.0
Al2O3 (mp-1143) <1 0 1> <1 0 0> 0.202 266.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
494 99 49 0 0 0
99 494 49 0 0 0
49 49 532 0 0 0
0 0 0 151 0 0
0 0 0 0 151 0
0 0 0 0 0 197
Compliance Tensor Sij (10-12Pa-1)
2.1 -0.4 -0.2 0 0 0
-0.4 2.1 -0.2 0 0 0
-0.2 -0.2 1.9 0 0 0
0 0 0 6.6 0 0
0 0 0 0 6.6 0
0 0 0 0 0 5.1
Shear Modulus GV
188 GPa
Bulk Modulus KV
212 GPa
Shear Modulus GR
182 GPa
Bulk Modulus KR
212 GPa
Shear Modulus GVRH
185 GPa
Bulk Modulus KVRH
212 GPa
Elastic Anisotropy
0.17
Poisson's Ratio
0.16

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00000 0.02738 0.00000
0.00000 0.00000 0.00000 0.02738 0.00000 0.00000
-0.10898 -0.10898 0.27594 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
0.27594 C/m2
Crystallographic Direction vmax
0.00000
0.00000
1.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
6.96 -0.00 0.00
-0.00 6.96 -0.00
-0.00 0.00 7.32
Dielectric Tensor εij (total)
10.19 -0.00 -0.03
-0.00 10.19 0.07
-0.04 0.08 11.34
Polycrystalline dielectric constant εpoly
(electronic contribution)
7.08
Polycrystalline dielectric constant εpoly
(total)
10.58
Refractive Index n
2.66
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
40
U Values
--
Pseudopotentials
VASP PAW: C Si
Final Energy/Atom
-7.5268 eV
Corrected Energy
-30.1071 eV
-30.1071 eV = -30.1071 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 24261
  • 42855
  • 164970
  • 86253
  • 41487
  • 618777

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)