Final Magnetic Moment0.007 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-1.651 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.147 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. |
Density6.62 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZnO |
Band Gap1.050 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 MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
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] |
---|---|---|---|---|
CdTe (mp-406) | <1 1 1> | <1 1 1> | 0.000 | 228.3 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 0.000 | 228.3 |
InSb (mp-20012) | <1 1 1> | <1 1 1> | 0.002 | 228.3 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 0.006 | 244.7 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.007 | 169.4 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.008 | 150.6 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.008 | 213.0 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 0.008 | 228.3 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 0.016 | 150.6 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 0.016 | 225.9 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 0.018 | 228.3 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 0.026 | 150.6 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 0.026 | 213.0 |
BN (mp-984) | <0 0 1> | <1 0 0> | 0.027 | 131.8 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 0.027 | 159.7 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 0.030 | 186.4 |
Si (mp-149) | <1 0 0> | <1 0 0> | 0.030 | 150.6 |
CaCO3 (mp-3953) | <1 1 0> | <1 0 0> | 0.034 | 150.6 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 0.034 | 150.6 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 0.036 | 282.4 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 0.039 | 293.5 |
Ge (mp-32) | <1 1 1> | <1 1 1> | 0.041 | 228.3 |
Ga2O3 (mp-886) | <1 0 -1> | <1 1 1> | 0.050 | 228.3 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 0.052 | 32.6 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 0.054 | 244.7 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 0.061 | 150.6 |
SiC (mp-11714) | <1 0 0> | <1 1 0> | 0.065 | 186.4 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 0.068 | 106.5 |
Ni (mp-23) | <1 1 1> | <1 1 0> | 0.075 | 106.5 |
SiC (mp-7631) | <1 1 0> | <1 1 1> | 0.081 | 163.0 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 0.083 | 94.1 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 0.095 | 94.1 |
ZnO (mp-2133) | <1 1 0> | <1 1 0> | 0.096 | 239.6 |
ZnO (mp-2133) | <0 0 1> | <1 1 0> | 0.100 | 186.4 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 0.108 | 282.4 |
CaCO3 (mp-3953) | <1 1 1> | <1 0 0> | 0.110 | 150.6 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 0.113 | 282.4 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 0.113 | 239.6 |
CaCO3 (mp-3953) | <1 0 1> | <1 1 0> | 0.119 | 266.2 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 0.132 | 37.7 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 0.138 | 53.2 |
YAlO3 (mp-3792) | <1 0 0> | <1 1 0> | 0.141 | 79.9 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 0.144 | 357.7 |
Te2Mo (mp-602) | <1 1 0> | <1 1 0> | 0.145 | 186.4 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 0.152 | 37.7 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 0.155 | 133.1 |
Mg (mp-153) | <1 0 0> | <1 1 0> | 0.157 | 186.4 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 0.159 | 53.2 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 0.165 | 150.6 |
SrTiO3 (mp-4651) | <1 0 0> | <1 0 0> | 0.177 | 357.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
233 | 142 | 142 | 0 | 0 | 0 |
142 | 233 | 142 | 0 | 0 | 0 |
142 | 142 | 233 | 0 | 0 | 0 |
0 | 0 | 0 | 83 | 0 | 0 |
0 | 0 | 0 | 0 | 83 | 0 |
0 | 0 | 0 | 0 | 0 | 83 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
7.9 | -3 | -3 | 0 | 0 | 0 |
-3 | 7.9 | -3 | 0 | 0 | 0 |
-3 | -3 | 7.9 | 0 | 0 | 0 |
0 | 0 | 0 | 12.1 | 0 | 0 |
0 | 0 | 0 | 0 | 12.1 | 0 |
0 | 0 | 0 | 0 | 0 | 12.1 |
Shear Modulus GV68 GPa |
Bulk Modulus KV172 GPa |
Shear Modulus GR62 GPa |
Bulk Modulus KR172 GPa |
Shear Modulus GVRH65 GPa |
Bulk Modulus KVRH172 GPa |
Elastic Anisotropy0.43 |
Poisson's Ratio0.33 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Sr4SO3 (mp-1079788) | 0.0000 | 0.200 | 3 |
BaSr3O4 (mp-984729) | 0.0000 | 0.044 | 3 |
ScH4Pd3 (mp-981386) | 0.0000 | 0.037 | 3 |
Sr3CdO4 (mp-981103) | 0.0000 | 0.019 | 3 |
SrCa3O4 (mp-978844) | 0.0000 | 0.040 | 3 |
AlN (mp-1330) | 0.0000 | 0.172 | 2 |
LuAs (mp-2017) | 0.0000 | 0.000 | 2 |
HoN (mp-883) | 0.0000 | 0.000 | 2 |
ErS (mp-1623) | 0.0000 | 0.000 | 2 |
LuP (mp-10192) | 0.0000 | 0.000 | 2 |
As (mp-10) | 0.0000 | 0.112 | 1 |
Sc (mp-1008681) | 0.0000 | 0.719 | 1 |
Ca (mp-10683) | 0.0000 | 0.400 | 1 |
C (mp-998866) | 0.0000 | 2.755 | 1 |
Sb (mp-133) | 0.0000 | 0.051 | 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-4.4040 eV |
Corrected Energy-9.5102 eV
-9.5102 eV = -8.8079 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)