material

SiC

ID:

mp-8062

DOI:

10.17188/1282015


Tags: Silicon carbide Silicon carbide - 3.13% Cr-doped Silicon carbide - ZB-type Silicon carbide - 3C Moissanite 3C

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
-0.204 eV

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

Energy Above Hull / Atom
0.001 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
1.370 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
F43m [216]
Hall
F 4 2 3
Point Group
43m
Crystal System
cubic

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]
C (mp-66) <1 1 0> <1 1 0> 0.000 54.3
TePb (mp-19717) <1 0 0> <1 0 0> 0.001 172.6
TePb (mp-19717) <1 1 0> <1 1 0> 0.001 244.1
SiC (mp-7631) <0 0 1> <1 1 1> 0.001 33.2
SiC (mp-11714) <0 0 1> <1 1 1> 0.003 33.2
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.007 172.6
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.007 38.4
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.007 54.3
InAs (mp-20305) <1 0 0> <1 0 0> 0.013 38.4
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.014 249.3
InAs (mp-20305) <1 1 0> <1 1 0> 0.014 54.3
CdS (mp-672) <1 1 0> <1 1 0> 0.015 298.4
CaCO3 (mp-3953) <1 1 1> <1 0 0> 0.028 153.4
CaCO3 (mp-3953) <1 0 1> <1 1 0> 0.032 271.3
CdSe (mp-2691) <1 0 0> <1 0 0> 0.032 38.4
Te2Mo (mp-602) <1 1 0> <1 1 0> 0.034 189.9
CdSe (mp-2691) <1 1 0> <1 1 0> 0.036 54.3
SiC (mp-7631) <1 0 1> <1 1 0> 0.042 189.9
Te2Mo (mp-602) <1 1 1> <1 0 0> 0.046 95.9
GaSb (mp-1156) <1 0 0> <1 0 0> 0.056 38.4
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.061 153.4
BN (mp-984) <1 1 0> <1 0 0> 0.061 134.3
GaSb (mp-1156) <1 1 0> <1 1 0> 0.063 54.3
ZrO2 (mp-2858) <1 1 0> <1 1 1> 0.063 199.3
CsI (mp-614603) <1 0 0> <1 0 0> 0.070 249.3
InP (mp-20351) <1 1 0> <1 1 0> 0.076 298.4
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.085 153.4
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.088 33.2
Ga2O3 (mp-886) <1 0 -1> <1 1 1> 0.092 232.6
PbSe (mp-2201) <1 0 0> <1 0 0> 0.096 38.4
SiC (mp-11714) <1 0 0> <1 1 0> 0.107 189.9
PbSe (mp-2201) <1 1 0> <1 1 0> 0.107 54.3
Ge (mp-32) <1 1 1> <1 1 1> 0.107 232.6
GaP (mp-2490) <1 0 0> <1 0 0> 0.121 153.4
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.134 162.8
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.134 81.4
LaAlO3 (mp-2920) <1 0 0> <1 0 0> 0.146 287.7
CdWO4 (mp-19387) <1 1 0> <1 0 0> 0.151 326.1
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.156 244.1
GaN (mp-804) <1 1 1> <1 0 0> 0.164 153.4
ZnO (mp-2133) <1 1 0> <1 1 0> 0.180 244.1
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.181 57.5
Mg (mp-153) <1 1 1> <1 0 0> 0.185 153.4
Cu (mp-30) <1 0 0> <1 0 0> 0.190 172.6
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.195 217.0
Ag (mp-124) <1 0 0> <1 0 0> 0.195 153.4
GaTe (mp-542812) <1 0 0> <1 1 1> 0.201 132.9
Te2Mo (mp-602) <1 0 1> <1 1 1> 0.202 166.1
AlN (mp-661) <1 0 1> <1 0 0> 0.206 211.0
GaAs (mp-2534) <1 1 1> <1 1 1> 0.213 232.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
382 126 126 0 0 0
126 382 126 0 0 0
126 126 382 0 0 0
0 0 0 241 0 0
0 0 0 0 241 0
0 0 0 0 0 241
Compliance Tensor Sij (10-12Pa-1)
3.1 -0.8 -0.8 0 0 0
-0.8 3.1 -0.8 0 0 0
-0.8 -0.8 3.1 0 0 0
0 0 0 4.2 0 0
0 0 0 0 4.2 0
0 0 0 0 0 4.2
Shear Modulus GV
196 GPa
Bulk Modulus KV
211 GPa
Shear Modulus GR
178 GPa
Bulk Modulus KR
211 GPa
Shear Modulus GVRH
187 GPa
Bulk Modulus KVRH
211 GPa
Elastic Anisotropy
0.49
Poisson's Ratio
0.16

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.14514 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.14514 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.14514
Piezoelectric Modulus ‖eijmax
0.08380 C/m2
Crystallographic Direction vmax
1.00000
1.00000
1.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
7.00 -0.00 -0.00
0.00 7.00 -0.00
0.00 0.00 7.00
Dielectric Tensor εij (total)
10.36 0.00 0.00
0.00 10.36 0.00
0.00 0.00 10.36
Polycrystalline dielectric constant εpoly
(electronic contribution)
7.00
Polycrystalline dielectric constant εpoly
(total)
10.36
Refractive Index n
2.65
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: C Si
Final Energy/Atom
-7.5297 eV
Corrected Energy
-15.0593 eV
-15.0593 eV = -15.0593 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 28389
  • 181128
  • 164973
  • 164974
  • 164975
  • 603798
  • 182361
  • 24217
  • 28895

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)