material

SiC

ID:

mp-11714

DOI:

10.17188/1188302


Tags: Silicon carbide - 4H Silicon carbide - alpha III Moissanite 4H

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
SiC
Band Gap
2.223 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]
GaP (mp-2490) <1 1 1> <0 0 1> 0.000 157.5
SiC (mp-7631) <0 0 1> <0 0 1> 0.000 8.3
SiC (mp-7631) <1 0 0> <1 0 0> 0.000 94.0
TePb (mp-19717) <1 1 1> <0 0 1> 0.001 74.6
SiC (mp-8062) <1 1 1> <0 0 1> 0.003 33.2
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.006 107.8
GaN (mp-804) <0 0 1> <0 0 1> 0.006 107.8
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.013 157.5
SiC (mp-7631) <1 1 1> <1 1 0> 0.039 162.8
Cu (mp-30) <1 1 1> <0 0 1> 0.043 157.5
C (mp-48) <0 0 1> <0 0 1> 0.046 99.5
BaTiO3 (mp-5986) <1 1 1> <1 0 1> 0.050 259.3
CsI (mp-614603) <1 1 1> <0 0 1> 0.053 107.8
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.059 33.2
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.063 116.1
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.070 165.8
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.070 199.0
Ge (mp-32) <1 1 1> <0 0 1> 0.075 58.0
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.103 344.7
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.103 207.3
ZrO2 (mp-2858) <1 1 1> <0 0 1> 0.128 207.3
BN (mp-984) <1 0 0> <1 0 0> 0.133 156.7
BN (mp-984) <1 0 1> <1 1 0> 0.135 162.8
TiO2 (mp-390) <0 0 1> <0 0 1> 0.137 157.5
MoSe2 (mp-1634) <1 1 0> <0 0 1> 0.140 265.3
ZnO (mp-2133) <1 1 1> <0 0 1> 0.144 281.9
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.147 165.8
Ag (mp-124) <1 1 1> <0 0 1> 0.155 207.3
CdS (mp-672) <1 0 1> <0 0 1> 0.160 290.2
BN (mp-984) <1 1 1> <0 0 1> 0.164 306.7
GaAs (mp-2534) <1 1 1> <0 0 1> 0.168 58.0
Si (mp-149) <1 1 1> <0 0 1> 0.176 157.5
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.188 157.5
AlN (mp-661) <1 1 1> <0 0 1> 0.198 140.9
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.213 282.0
SiC (mp-8062) <1 0 0> <0 0 1> 0.215 132.6
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.221 165.8
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.222 174.1
AlN (mp-661) <1 0 1> <0 0 1> 0.227 124.4
LaAlO3 (mp-2920) <1 1 1> <0 0 1> 0.227 124.4
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.235 74.6
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.244 157.5
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.244 58.0
GaTe (mp-542812) <1 0 0> <0 0 1> 0.259 132.6
C (mp-66) <1 1 1> <0 0 1> 0.264 157.5
LiF (mp-1138) <1 1 0> <0 0 1> 0.278 165.8
WS2 (mp-224) <1 1 0> <0 0 1> 0.281 232.1
Cu (mp-30) <1 1 0> <0 0 1> 0.282 165.8
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.288 232.1
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.301 157.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
490 104 50 0 0 0
104 490 50 0 0 0
50 50 533 0 0 0
0 0 0 158 -0 0
0 0 0 -0 158 0
0 0 0 0 0 193
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 6.3 0 0
0 0 0 0 6.3 0
0 0 0 0 0 5.2
Shear Modulus GV
189 GPa
Bulk Modulus KV
214 GPa
Shear Modulus GR
184 GPa
Bulk Modulus KR
214 GPa
Shear Modulus GVRH
187 GPa
Bulk Modulus KVRH
214 GPa
Elastic Anisotropy
0.13
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 -0.06358 0.00000
0.00000 0.00000 0.00000 -0.06358 0.00000 0.00000
0.01097 0.01097 -0.06233 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
0.06233 C/m2
Crystallographic Direction vmax
0.00000
0.00000
1.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
7.03 0.00 -0.00
0.00 7.03 0.00
0.00 -0.00 7.32
Dielectric Tensor εij (total)
10.32 0.00 0.03
0.00 10.32 -0.08
0.04 -0.09 10.99
Polycrystalline dielectric constant εpoly
(electronic contribution)
7.13
Polycrystalline dielectric constant εpoly
(total)
10.54
Refractive Index n
2.67
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
30
U Values
--
Pseudopotentials
VASP PAW: C Si
Final Energy/Atom
-7.5303 eV
Corrected Energy
-60.2428 eV
-60.2428 eV = -60.2428 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 24170
  • 164971

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)