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-1.455 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density2.29 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.244 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 MauguinP61 [169] |
HallP 61 |
Point Group6 |
Crystal Systemhexagonal |
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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 0.000 | 264.9 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 0.000 | 264.9 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.000 | 37.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.001 | 340.6 |
Al (mp-134) | <1 1 1> | <0 0 1> | 0.005 | 113.5 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 0.005 | 197.9 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 0.006 | 197.9 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.007 | 113.5 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 0.014 | 302.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.015 | 264.9 |
Ge (mp-32) | <1 0 0> | <1 1 0> | 0.017 | 197.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 0.017 | 113.5 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 0.018 | 302.7 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 0.020 | 189.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 0.020 | 151.4 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 0.022 | 264.9 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.022 | 113.5 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.022 | 37.8 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.023 | 113.5 |
MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 0.024 | 227.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 0.025 | 264.9 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.031 | 37.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 0.031 | 189.2 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 0.033 | 264.9 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.042 | 37.8 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.043 | 37.8 |
WSe2 (mp-1821) | <1 1 1> | <0 0 1> | 0.044 | 264.9 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 0.046 | 302.7 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 0.047 | 189.2 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 0.048 | 264.9 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 0.049 | 151.4 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 0.049 | 189.2 |
Ge (mp-32) | <1 1 0> | <0 0 1> | 0.058 | 189.2 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 0.059 | 302.7 |
Al (mp-134) | <1 0 0> | <0 0 1> | 0.063 | 264.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 0.064 | 264.9 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 0.075 | 302.7 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.075 | 113.5 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 0.077 | 189.2 |
MgAl2O4 (mp-3536) | <1 1 1> | <0 0 1> | 0.083 | 113.5 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 0.084 | 264.9 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 0.085 | 302.7 |
SiC (mp-11714) | <1 0 1> | <1 0 0> | 0.090 | 228.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 0.091 | 151.4 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 0.093 | 189.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 0.094 | 264.9 |
BN (mp-984) | <1 1 0> | <0 0 1> | 0.102 | 264.9 |
NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 0.119 | 264.9 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 0.121 | 151.4 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 0.121 | 189.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
52 | 19 | 22 | 0 | 0 | 0 |
19 | 52 | 22 | 0 | 0 | 0 |
22 | 22 | 69 | 0 | 0 | 0 |
0 | 0 | 0 | 29 | 0 | 0 |
0 | 0 | 0 | 0 | 29 | 0 |
0 | 0 | 0 | 0 | 0 | 17 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
23.7 | -6.3 | -5.5 | 0 | 0 | 0 |
-6.3 | 23.7 | -5.5 | 0 | 0 | 0 |
-5.5 | -5.5 | 18 | 0 | 0 | 0 |
0 | 0 | 0 | 34.5 | 0 | 0 |
0 | 0 | 0 | 0 | 34.5 | 0 |
0 | 0 | 0 | 0 | 0 | 60 |
Shear Modulus GV22 GPa |
Bulk Modulus KV33 GPa |
Shear Modulus GR21 GPa |
Bulk Modulus KR32 GPa |
Shear Modulus GVRH22 GPa |
Bulk Modulus KVRH33 GPa |
Elastic Anisotropy0.36 |
Poisson's Ratio0.23 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li4CuF7 (mp-753130) | 0.6566 | 0.086 | 3 |
AlInSe3 (mp-862787) | 0.4924 | 0.000 | 3 |
AlInS3 (mp-504482) | 0.3913 | 0.000 | 3 |
InGaS3 (mp-504951) | 0.3601 | 0.000 | 3 |
InGaSe3 (mp-504952) | 0.4110 | 0.000 | 3 |
LiCoSiO4 (mp-762247) | 0.6724 | 0.106 | 4 |
LiMnSiO4 (mp-775156) | 0.6806 | 0.081 | 4 |
LiMnSiO4 (mp-780196) | 0.5753 | 0.099 | 4 |
LiVSiO4 (mp-767787) | 0.5915 | 0.093 | 4 |
LiFeSiO4 (mp-762655) | 0.6039 | 0.079 | 4 |
In2Se3 (mp-612740) | 0.4822 | 0.000 | 2 |
Al2O3 (mp-754531) | 0.5402 | 0.076 | 2 |
Al2O3 (mp-754812) | 0.6137 | 0.053 | 2 |
Pb3N2 (mp-1080196) | 0.7237 | 0.355 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Al S |
Final Energy/Atom-5.0366 eV |
Corrected Energy-163.0416 eV
-163.0416 eV = -151.0993 eV (uncorrected energy) - 11.9423 eV (MP Anion Correction)
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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)