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-1.059 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.140 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. |
Density5.31 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZnO + O2 |
Band Gap2.169 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 MauguinPa3 [205] |
Hall-P 2ac 2ab 3 |
Point Groupm3 |
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] |
---|---|---|---|---|
GaN (mp-804) | <0 0 1> | <1 1 1> | 0.000 | 170.3 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.001 | 24.6 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.001 | 34.8 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 0.003 | 298.0 |
Fe2O3 (mp-24972) | <0 0 1> | <1 1 1> | 0.004 | 298.0 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 0.008 | 196.6 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.010 | 69.5 |
C (mp-48) | <1 0 0> | <1 0 0> | 0.011 | 270.3 |
BN (mp-984) | <0 0 1> | <1 1 1> | 0.012 | 170.3 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.013 | 221.2 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 0.014 | 122.9 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 0.015 | 221.2 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 0.015 | 122.9 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 0.020 | 312.8 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 0.021 | 139.0 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 0.021 | 170.3 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 0.022 | 221.2 |
LiGaO2 (mp-5854) | <1 1 1> | <1 1 0> | 0.024 | 278.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.036 | 69.5 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.039 | 196.6 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.043 | 122.9 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 0.043 | 139.0 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 0.043 | 170.3 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 0.046 | 196.6 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 0.047 | 122.9 |
ZrO2 (mp-2858) | <1 1 0> | <1 1 0> | 0.050 | 278.0 |
Ni (mp-23) | <1 1 1> | <1 0 0> | 0.057 | 172.0 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.058 | 221.2 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 0.059 | 270.3 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 0.067 | 139.0 |
NaCl (mp-22862) | <1 1 1> | <1 1 1> | 0.068 | 170.3 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 0.069 | 122.9 |
Cu (mp-30) | <1 1 1> | <1 1 1> | 0.072 | 298.0 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 0.079 | 104.3 |
Fe3O4 (mp-19306) | <1 1 1> | <1 1 1> | 0.080 | 127.7 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 0.080 | 221.2 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 0.087 | 122.9 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 0.096 | 122.9 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 0.096 | 139.0 |
Ge (mp-32) | <1 1 1> | <1 1 1> | 0.096 | 170.3 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.099 | 196.6 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 0.101 | 104.3 |
BN (mp-984) | <1 0 0> | <1 0 0> | 0.110 | 270.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 0.121 | 278.0 |
YAlO3 (mp-3792) | <0 1 1> | <1 1 1> | 0.122 | 340.5 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 0.125 | 122.9 |
C (mp-48) | <1 0 1> | <1 1 0> | 0.132 | 243.3 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 0.134 | 172.0 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 0> | 0.135 | 122.9 |
WS2 (mp-224) | <0 0 1> | <1 1 1> | 0.136 | 170.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
218 | 106 | 106 | 0 | 0 | 0 |
106 | 218 | 106 | 0 | 0 | 0 |
106 | 106 | 218 | 0 | 0 | 0 |
0 | 0 | 0 | 66 | 0 | 0 |
0 | 0 | 0 | 0 | 66 | 0 |
0 | 0 | 0 | 0 | 0 | 66 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.7 | -2.2 | -2.2 | 0 | 0 | 0 |
-2.2 | 6.7 | -2.2 | 0 | 0 | 0 |
-2.2 | -2.2 | 6.7 | 0 | 0 | 0 |
0 | 0 | 0 | 15.1 | 0 | 0 |
0 | 0 | 0 | 0 | 15.1 | 0 |
0 | 0 | 0 | 0 | 0 | 15.1 |
Shear Modulus GV62 GPa |
Bulk Modulus KV144 GPa |
Shear Modulus GR62 GPa |
Bulk Modulus KR144 GPa |
Shear Modulus GVRH62 GPa |
Bulk Modulus KVRH144 GPa |
Elastic Anisotropy0.03 |
Poisson's Ratio0.31 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
4.18 | 0.00 | -0.00 |
-0.00 | 4.18 | 0.00 |
0.00 | -0.00 | 4.18 |
Dielectric Tensor εij (total) |
||
---|---|---|
10.80 | -0.00 | -0.00 |
-0.00 | 10.80 | -0.00 |
-0.00 | -0.00 | 10.80 |
Polycrystalline dielectric constant
εpoly∞
4.18
|
Polycrystalline dielectric constant
εpoly
10.80
|
Refractive Index n2.04 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
FeCu3S8 (mp-685605) | 0.5264 | 0.019 | 3 |
Mg3(HO2)2 (mp-30243) | 0.6361 | 0.017 | 3 |
Mg3H4O5 (mp-30245) | 0.5768 | 0.014 | 3 |
Mg5H8O9 (mp-697921) | 0.5928 | 0.000 | 3 |
Mg2H2O3 (mp-30244) | 0.6038 | 0.020 | 3 |
MgO2 (mp-2589) | 0.0347 | 0.019 | 2 |
CrN2 (mp-1014993) | 0.1124 | 0.289 | 2 |
PtN2 (mp-1095618) | 0.0826 | 0.199 | 2 |
CdO2 (mp-2310) | 0.1535 | 0.061 | 2 |
CdS2 (mp-1095440) | 0.1750 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zn O |
Final Energy/Atom-4.4670 eV |
Corrected Energy-57.3337 eV
-57.3337 eV = -53.6040 eV (uncorrected energy) - 3.7298 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)