Final Magnetic Moment0.002 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-1.081 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.718 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. |
Density6.93 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZnO |
Band Gap0.434 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 MauguinPm3m [221] |
Hall-P 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
C (mp-48) | <1 0 0> | <1 0 0> | -0.499 | 58.0 |
MoS2 (mp-1434) | <1 0 0> | <1 1 0> | -0.354 | 205.0 |
MoS2 (mp-1434) | <1 0 1> | <1 1 0> | -0.298 | 205.0 |
MoSe2 (mp-1634) | <1 1 0> | <1 1 0> | -0.245 | 266.4 |
C (mp-48) | <1 1 1> | <1 1 0> | -0.118 | 102.5 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 0> | -0.102 | 130.4 |
GaN (mp-804) | <1 0 1> | <1 0 0> | -0.087 | 152.2 |
CdS (mp-672) | <1 1 0> | <1 1 0> | -0.087 | 245.9 |
BN (mp-984) | <1 0 0> | <1 0 0> | -0.087 | 58.0 |
NdGaO3 (mp-3196) | <1 0 0> | <1 1 0> | -0.037 | 174.2 |
SiC (mp-7631) | <1 0 1> | <1 1 0> | -0.005 | 143.5 |
BN (mp-984) | <1 1 1> | <1 1 0> | -0.005 | 102.5 |
CdS (mp-672) | <1 1 1> | <1 0 0> | -0.002 | 210.1 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.000 | 36.2 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.000 | 14.5 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.000 | 92.2 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.000 | 65.2 |
GaSb (mp-1156) | <1 1 1> | <1 1 1> | 0.000 | 200.8 |
CdSe (mp-2691) | <1 1 1> | <1 1 1> | 0.001 | 200.8 |
PbSe (mp-2201) | <1 1 1> | <1 1 1> | 0.005 | 200.8 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.005 | 65.2 |
SiC (mp-11714) | <1 0 1> | <1 1 0> | 0.006 | 164.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.006 | 92.2 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 0.006 | 137.7 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 0.007 | 123.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.008 | 65.2 |
TiO2 (mp-2657) | <1 1 1> | <1 1 1> | 0.008 | 87.9 |
ZnO (mp-2133) | <0 0 1> | <1 1 1> | 0.009 | 37.7 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 0.010 | 235.7 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 0.013 | 174.2 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 0.013 | 12.6 |
MoSe2 (mp-1634) | <1 0 1> | <1 0 0> | 0.014 | 210.1 |
ZrO2 (mp-2858) | <1 1 -1> | <1 0 0> | 0.016 | 231.9 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 0.016 | 72.5 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.016 | 194.7 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 0.017 | 87.9 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 0.017 | 202.9 |
CaCO3 (mp-3953) | <0 0 1> | <1 1 1> | 0.018 | 87.9 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.019 | 36.2 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 0.020 | 210.1 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 0.020 | 92.2 |
SiC (mp-7631) | <1 1 1> | <1 1 0> | 0.024 | 82.0 |
C (mp-66) | <1 1 1> | <1 1 1> | 0.024 | 87.9 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 0.026 | 163.2 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.026 | 82.0 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 0> | 0.027 | 224.6 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.028 | 65.2 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 0.029 | 82.0 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 0.033 | 61.5 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 0.036 | 92.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
408 | 31 | 31 | 0 | 0 | 0 |
31 | 408 | 31 | 0 | 0 | 0 |
31 | 31 | 408 | 0 | 0 | 0 |
0 | 0 | 0 | -60 | 0 | 0 |
0 | 0 | 0 | 0 | -60 | 0 |
0 | 0 | 0 | 0 | 0 | -60 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2.5 | -0.2 | -0.2 | 0 | 0 | 0 |
-0.2 | 2.5 | -0.2 | 0 | 0 | 0 |
-0.2 | -0.2 | 2.5 | 0 | 0 | 0 |
0 | 0 | 0 | -16.8 | 0 | 0 |
0 | 0 | 0 | 0 | -16.8 | 0 |
0 | 0 | 0 | 0 | 0 | -16.8 |
Shear Modulus GV40 GPa |
Bulk Modulus KV157 GPa |
Shear Modulus GR-126 GPa |
Bulk Modulus KR157 GPa |
Shear Modulus GVRH-43 GPa |
Bulk Modulus KVRH157 GPa |
Elastic Anisotropy-6.58 |
Poisson's Ratio0.65 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Be2ReCl (mp-631496) | 0.0000 | 1.862 | 3 |
GaAs2W (mp-631565) | 0.0000 | 0.890 | 3 |
HfGeB2 (mp-631549) | 0.0000 | 2.044 | 3 |
PrCdAu2 (mp-867176) | 0.0000 | 0.000 | 3 |
LiLa2Ru (mp-867905) | 0.0000 | 0.078 | 3 |
TiFeCoSb (mp-998973) | 0.0000 | 0.186 | 4 |
TiAlFeCo (mp-998980) | 0.0000 | 0.000 | 4 |
MnFeCoGe (mp-1018024) | 0.0000 | 0.344 | 4 |
VFeCoSi (mp-1066609) | 0.0000 | 0.002 | 4 |
VFeCoSb (mp-1066862) | 0.0000 | 0.164 | 4 |
ZrPt (mp-11554) | 0.0000 | 0.180 | 2 |
NaH (mp-1009220) | 0.0000 | 0.157 | 2 |
LiTl (mp-934) | 0.0000 | 0.000 | 2 |
AlOs (mp-875) | 0.0000 | 0.021 | 2 |
TlI (mp-23197) | 0.0000 | 0.052 | 2 |
Xe (mp-979285) | 0.0000 | 0.002 | 1 |
Cu (mp-998890) | 0.0000 | 0.037 | 1 |
Kr (mp-974400) | 0.0000 | 0.002 | 1 |
H2 (mp-632250) | 0.0000 | 0.000 | 1 |
Ge (mp-998883) | 0.0000 | 0.340 | 1 |
Explore more synthesis descriptions for materials of composition ZnO.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zn O |
Final Energy/Atom-3.8335 eV |
Corrected Energy-8.3692 eV
-8.3692 eV = -7.6669 eV (uncorrected energy) - 0.7023 eV (MP Anion Correction)
|
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)