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-0.204 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.001 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 Gap2.091 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 MauguinP3m1 [156] |
HallP 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 215.6 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 24.9 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 74.6 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 124.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 8.3 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 140.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 124.4 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 82.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 149.2 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 281.9 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 157.5 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 140.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 323.3 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 232.1 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 58.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 199.0 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 165.8 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 207.3 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 149.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 107.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 157.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 132.6 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 265.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 157.5 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 315.0 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 232.1 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 82.9 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 265.3 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 298.5 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 74.6 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 232.1 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 290.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 215.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 215.6 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 265.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 323.3 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 207.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 265.3 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 165.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 323.3 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 232.1 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 58.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 223.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 165.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 107.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 58.0 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 157.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 223.8 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 207.3 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 207.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
488 | 104 | 50 | -0 | 0 | 0 |
104 | 488 | 50 | 0 | 0 | 0 |
50 | 50 | 534 | 0 | 0 | 0 |
-0 | 0 | 0 | 159 | 0 | 0 |
0 | 0 | 0 | 0 | 159 | -0 |
0 | 0 | 0 | 0 | -0 | 192 |
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 GR184 GPa |
Bulk Modulus KR213 GPa |
Shear Modulus GVRH187 GPa |
Bulk Modulus KVRH213 GPa |
Elastic Anisotropy0.13 |
Poisson's Ratio0.16 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Si3NiP4 (mp-8311) | 0.1987 | 0.000 | 3 |
Cu2SiTe3 (mp-675120) | 0.1984 | 0.001 | 3 |
Li3SbS4 (mp-760415) | 0.1930 | 0.005 | 3 |
CrCd3Te4 (mp-1079533) | 0.1964 | 0.295 | 3 |
Cu3AsS4 (mp-3345) | 0.1943 | 0.000 | 3 |
CoCu2SiS4 (mp-556830) | 0.1898 | 0.065 | 4 |
ZnCu2GeS4 (mp-6408) | 0.1770 | 0.000 | 4 |
CoCu2SiS4 (mp-11769) | 0.1859 | 0.065 | 4 |
LiIn2CuSe4 (mp-1079491) | 0.1874 | 0.003 | 4 |
ZnCu2SnS4 (mp-1079541) | 0.1875 | 0.000 | 4 |
ZnS (mp-13456) | 0.0132 | 0.012 | 2 |
ZnS (mp-18377) | 0.0124 | 0.012 | 2 |
SiC (mp-568656) | 0.0106 | 0.000 | 2 |
SiC (mp-570791) | 0.0056 | 0.000 | 2 |
SiC (mp-11713) | 0.0106 | 0.003 | 2 |
C (mp-611448) | 0.0365 | 0.143 | 1 |
C (mp-616440) | 0.0507 | 0.141 | 1 |
C (mp-569517) | 0.0277 | 0.145 | 1 |
C (mp-569567) | 0.0415 | 0.144 | 1 |
Ge (mp-1091415) | 0.0495 | 0.014 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Si C |
Final Energy/Atom-7.5300 eV |
Corrected Energy-271.0800 eV
-271.0800 eV = -271.0800 eV (uncorrected energy)
|
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)