Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-0.205 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom< 0.001 eVThe 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. |
Density3.17 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSiC |
Band Gap2.112 eVIn 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. |
Hermann MauguinP63mc [186] |
HallP 6c 2c |
Point Group6mm |
Crystal Systemhexagonal |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
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 |
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 GV189 GPa |
Bulk Modulus KV213 GPa |
Shear Modulus GR185 GPa |
Bulk Modulus KR213 GPa |
Shear Modulus GVRH187 GPa |
Bulk Modulus KVRH213 GPa |
Elastic Anisotropy0.12 |
Poisson's Ratio0.16 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.07746 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | -0.07745 | 0.00000 | 0.00000 |
-0.02205 | -0.02205 | 0.01796 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.07746 C/m2 |
Crystallographic Direction vmax |
---|
-1.00000 |
0.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
7.04 | -0.00 | 0.00 |
-0.00 | 7.04 | 0.00 |
0.00 | 0.00 | 7.27 |
Dielectric Tensor εij (total) |
||
---|---|---|
10.34 | -0.00 | -0.00 |
-0.00 | 10.34 | -0.00 |
-0.00 | -0.00 | 10.81 |
Polycrystalline dielectric constant
εpoly∞
7.12
|
Polycrystalline dielectric constant
εpoly
10.50
|
Refractive Index n2.67 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Si3NiP4 (mp-8311) | 0.1906 | 0.000 | 3 |
Cu2SiTe3 (mp-675120) | 0.1904 | 0.001 | 3 |
Li3SbS4 (mp-760415) | 0.1844 | 0.005 | 3 |
GaCuTe2 (mp-3839) | 0.1932 | 0.000 | 3 |
CrCd3Te4 (mp-1079533) | 0.1883 | 0.115 | 3 |
CoCu2SiS4 (mp-556830) | 0.1811 | 0.065 | 4 |
ZnCu2GeS4 (mp-6408) | 0.1682 | 0.000 | 4 |
CoCu2SiS4 (mp-11769) | 0.1775 | 0.065 | 4 |
ZnCu2SiTe4 (mp-1078498) | 0.1824 | 0.000 | 4 |
LiIn2CuSe4 (mp-1079491) | 0.1834 | 0.004 | 4 |
SiC (mp-571286) | 0.0027 | 0.000 | 2 |
ZnS (mp-556989) | 0.0049 | 0.001 | 2 |
ZnS (mp-554713) | 0.0051 | 0.001 | 2 |
ZnS (mp-554889) | 0.0054 | 0.001 | 2 |
ZnS (mp-555628) | 0.0051 | 0.001 | 2 |
C (mp-611448) | 0.0223 | 0.143 | 1 |
C (mp-616440) | 0.0284 | 0.141 | 1 |
C (mp-569517) | 0.0270 | 0.145 | 1 |
C (mp-569567) | 0.0208 | 0.144 | 1 |
Ge (mp-1091415) | 0.0623 | 0.008 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Si C |
Final Energy/Atom-7.5306 eV |
Corrected Energy-90.3667 eV
Uncorrected energy = -90.3667 eV
Corrected energy = -90.3667 eV
|
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)