material

SiC

ID:

mp-7631

DOI:

10.17188/1293198


Tags: Moissanite 6H Silicon carbide - II, 6H Silicon carbide - 6H Silicon carbide (1/1) Silicon carbide - alpha II Silicon carbide Silicon carbide - beta, 6H

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
-0.205 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
3.17 g/cm3

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

Decomposes To
Stable
Band Gap
2.023 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]
TePb (mp-19717) <1 1 1> <0 0 1> 0.000 74.7
GaP (mp-2490) <1 1 1> <0 0 1> 0.000 157.6
SiC (mp-11714) <0 0 1> <0 0 1> 0.000 8.3
SiC (mp-11714) <1 0 0> <1 0 0> 0.000 94.0
SiC (mp-11714) <1 1 0> <1 1 0> 0.000 162.8
SiC (mp-8062) <1 1 1> <0 0 1> 0.002 33.2
C (mp-66) <1 1 0> <1 1 0> 0.003 162.8
TePb (mp-19717) <1 1 0> <1 1 0> 0.003 244.2
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.007 107.8
GaN (mp-804) <0 0 1> <0 0 1> 0.009 107.8
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.010 157.6
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.011 162.8
SiC (mp-11714) <1 1 1> <0 0 1> 0.015 273.7
InAs (mp-20305) <1 1 0> <1 1 0> 0.018 162.8
Al2O3 (mp-1143) <1 0 1> <1 0 0> 0.026 329.0
CdSe (mp-2691) <1 1 0> <1 1 0> 0.034 162.8
Cu (mp-30) <1 1 1> <0 0 1> 0.036 157.6
C (mp-48) <0 0 1> <0 0 1> 0.038 99.5
SiO2 (mp-6930) <1 0 1> <0 0 1> 0.045 315.2
GaSb (mp-1156) <1 1 0> <1 1 0> 0.059 162.8
CsI (mp-614603) <1 1 1> <0 0 1> 0.060 107.8
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.061 165.9
ZnO (mp-2133) <1 0 0> <0 0 1> 0.063 157.6
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.066 199.1
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.067 33.2
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.071 116.1
Ge (mp-32) <1 1 1> <0 0 1> 0.085 58.1
PbSe (mp-2201) <1 1 0> <1 1 0> 0.102 162.8
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.102 174.2
PbS (mp-21276) <1 0 0> <0 0 1> 0.112 290.3
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.113 207.4
TiO2 (mp-390) <0 0 1> <0 0 1> 0.124 157.6
MoSe2 (mp-1634) <1 1 0> <0 0 1> 0.131 265.4
ZnO (mp-2133) <1 0 1> <1 0 0> 0.131 235.0
ZrO2 (mp-2858) <1 1 1> <0 0 1> 0.139 207.4
Ag (mp-124) <1 1 1> <0 0 1> 0.140 207.4
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.141 162.8
BN (mp-984) <1 0 1> <0 0 1> 0.143 224.0
CdS (mp-672) <1 0 1> <0 0 1> 0.146 290.3
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.155 244.2
GaAs (mp-2534) <1 1 1> <0 0 1> 0.182 58.1
AlN (mp-661) <1 1 1> <0 0 1> 0.185 141.0
Si (mp-149) <1 1 1> <0 0 1> 0.189 157.6
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.202 157.6
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.206 174.2
LaAlO3 (mp-2920) <1 1 1> <0 0 1> 0.209 124.4
Te2Mo (mp-602) <1 1 0> <1 0 0> 0.215 94.0
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.215 162.8
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.217 74.7
AlN (mp-661) <1 0 1> <0 0 1> 0.220 124.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
486 104 51 0 0 0
104 486 51 0 0 0
51 51 535 0 0 0
0 0 0 160 0 0
0 0 0 0 160 0
0 0 0 0 0 191
Compliance Tensor Sij (10-12Pa-1)
2.2 -0.4 -0.2 0 0 0
-0.4 2.2 -0.2 0 0 0
-0.2 -0.2 1.9 0 0 0
0 0 0 6.3 0 0
0 0 0 0 6.3 0
0 0 0 0 0 5.2
Shear Modulus GV
189 GPa
Bulk Modulus KV
213 GPa
Shear Modulus GR
185 GPa
Bulk Modulus KR
213 GPa
Shear Modulus GVRH
187 GPa
Bulk Modulus KVRH
213 GPa
Elastic Anisotropy
0.12
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 -0.07746 0.00000
0.00000 0.00000 0.00000 -0.07746 0.00000 0.00000
-0.02205 -0.02205 0.01796 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
0.03525 C/m2
Crystallographic Direction vmax
1.00000
0.80000
0.80000

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: C Si
Final Energy/Atom
-7.5304 eV
Corrected Energy
-90.3645 eV
-90.3645 eV = -90.3645 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 24169
  • 27051
  • 164972
  • 164429
  • 31069
  • 15325
  • 156190

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)