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 Gap1.818 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] |
---|---|---|---|
C (mp-48) | <0 0 1> | <0 0 1> | 99.5 |
C (mp-48) | <1 0 0> | <0 0 1> | 165.9 |
C (mp-48) | <1 0 1> | <0 0 1> | 265.4 |
C (mp-48) | <1 1 1> | <0 0 1> | 174.2 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 215.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 8.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 124.4 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 141.0 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 157.6 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 24.9 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 74.7 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 124.4 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 165.9 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 82.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 149.3 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 282.0 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 232.3 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 207.4 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 323.5 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 58.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 199.1 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 165.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 157.6 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 82.9 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 232.3 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 265.4 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 315.2 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 298.6 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 74.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 215.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 323.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 215.7 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 265.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 232.3 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 290.3 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 165.9 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 207.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 265.4 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 232.3 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 58.1 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 174.2 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 58.1 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 99.5 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 323.5 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 207.4 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 33.2 |
CdWO4 (mp-19387) | <1 1 0> | <0 0 1> | 273.7 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 298.6 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 74.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 33.2 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CoSi(CuS2)2 (mp-11769) | 0.0921 | 0.065 | 4 |
MnAg2GeTe4 (mp-1025568) | 0.1113 | 0.000 | 4 |
FeSi(CuSe2)2 (mp-1025510) | 0.0926 | 0.223 | 4 |
FeCu2GeS4 (mp-22053) | 0.0965 | 0.185 | 4 |
CoCu2GeS4 (mp-6498) | 0.0923 | 0.055 | 4 |
SiC (mp-571286) | 0.0001 | 0.000 | 2 |
SiC (mp-570985) | 0.0034 | 0.000 | 2 |
SiC (mp-1013895) | 0.0034 | 0.000 | 2 |
SiC (mp-567551) | 0.0042 | 0.000 | 2 |
SiC (mp-7631) | 0.0026 | 0.000 | 2 |
BeSiN2 (mp-15704) | 0.0847 | 0.001 | 3 |
InAgTe2 (mp-22386) | 0.0867 | 0.000 | 3 |
ZnGeP2 (mp-4524) | 0.0869 | 0.000 | 3 |
GaCuSe2 (mp-4840) | 0.0861 | 0.000 | 3 |
FeCuS2 (mp-640073) | 0.0863 | 0.124 | 3 |
C (mp-611426) | 0.0188 | 0.146 | 1 |
C (mp-569567) | 0.0094 | 0.144 | 1 |
C (mp-616440) | 0.0148 | 0.141 | 1 |
C (mp-569517) | 0.0116 | 0.145 | 1 |
C (mp-611448) | 0.0116 | 0.143 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Si C |
Final Energy/Atom-7.5305 eV |
Corrected Energy-542.1949 eV
Uncorrected energy = -542.1949 eV
Corrected energy = -542.1949 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)