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-1.791 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.007 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. |
Density5.45 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZnO |
Band Gap0.631 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 MauguinF43m [216] |
HallF 4 2 3 |
Point Group43m |
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] |
---|---|---|---|---|
Al2O3 (mp-1143) | <0 0 1> | <1 1 1> | 0.000 | 259.9 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.000 | 193.0 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.002 | 333.5 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 0.002 | 193.0 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 0.011 | 333.5 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.011 | 193.0 |
Ni (mp-23) | <1 1 1> | <1 1 1> | 0.012 | 148.5 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 0.012 | 128.6 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 0.016 | 42.9 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 0.017 | 60.6 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.021 | 171.5 |
C (mp-48) | <0 0 1> | <1 1 1> | 0.022 | 37.1 |
BN (mp-984) | <0 0 1> | <1 1 1> | 0.023 | 148.5 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.023 | 242.6 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 0.025 | 242.6 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 0.030 | 91.0 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 0.033 | 235.8 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.037 | 272.9 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 0.040 | 193.0 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.044 | 85.8 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 0.045 | 21.4 |
YAlO3 (mp-3792) | <0 1 1> | <1 1 0> | 0.046 | 242.6 |
ZnO (mp-2133) | <0 0 1> | <1 1 1> | 0.048 | 37.1 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 0.050 | 193.0 |
C (mp-48) | <1 0 1> | <1 0 0> | 0.051 | 321.6 |
TiO2 (mp-2657) | <1 1 1> | <1 1 1> | 0.051 | 259.9 |
TiO2 (mp-390) | <1 0 0> | <1 1 0> | 0.052 | 333.5 |
NdGaO3 (mp-3196) | <0 0 1> | <1 1 1> | 0.058 | 185.7 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 0 0> | 0.059 | 107.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.061 | 91.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 0.063 | 111.4 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 0.068 | 111.4 |
WSe2 (mp-1821) | <1 1 1> | <1 1 1> | 0.071 | 259.9 |
SiC (mp-7631) | <1 1 1> | <1 1 0> | 0.088 | 242.6 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.098 | 272.9 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 0.103 | 333.5 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.108 | 85.8 |
SiC (mp-7631) | <1 0 0> | <1 1 0> | 0.113 | 333.5 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.118 | 91.0 |
Al (mp-134) | <1 1 1> | <1 1 1> | 0.121 | 111.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 0.121 | 91.0 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 0.126 | 171.5 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 0.129 | 242.6 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 0> | 0.134 | 128.6 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 0.135 | 171.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 0.137 | 185.7 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 0.140 | 214.4 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 0.144 | 333.5 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 0.146 | 242.6 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.148 | 42.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
152 | 114 | 114 | 0 | 0 | 0 |
114 | 152 | 114 | 0 | 0 | 0 |
114 | 114 | 152 | 0 | 0 | 0 |
0 | 0 | 0 | 65 | 0 | 0 |
0 | 0 | 0 | 0 | 65 | 0 |
0 | 0 | 0 | 0 | 0 | 65 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
18.5 | -7.9 | -7.9 | 0 | 0 | 0 |
-7.9 | 18.5 | -7.9 | 0 | 0 | 0 |
-7.9 | -7.9 | 18.5 | 0 | 0 | 0 |
0 | 0 | 0 | 15.4 | 0 | 0 |
0 | 0 | 0 | 0 | 15.4 | 0 |
0 | 0 | 0 | 0 | 0 | 15.4 |
Shear Modulus GV47 GPa |
Bulk Modulus KV127 GPa |
Shear Modulus GR33 GPa |
Bulk Modulus KR127 GPa |
Shear Modulus GVRH40 GPa |
Bulk Modulus KVRH127 GPa |
Elastic Anisotropy2.07 |
Poisson's Ratio0.36 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | -0.65590 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.65590 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.65590 |
Piezoelectric Modulus ‖eij‖max0.65590 C/m2 |
Crystallographic Direction vmax |
---|
1.00000 |
0.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
5.80 | 0.00 | 0.00 |
0.00 | 5.80 | 0.00 |
0.00 | 0.00 | 5.80 |
Dielectric Tensor εij (total) |
||
---|---|---|
11.30 | 0.00 | 0.00 |
0.00 | 11.30 | 0.00 |
0.00 | 0.00 | 11.30 |
Polycrystalline dielectric constant
εpoly∞
5.80
|
Polycrystalline dielectric constant
εpoly
11.30
|
Refractive Index n2.41 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Zn3CrS4 (mp-1080726) | 0.0175 | 0.324 | 3 |
Zn3CrSe4 (mp-1095028) | 0.0124 | 0.123 | 3 |
Zn3CrTe4 (mp-1087545) | 0.0105 | 0.115 | 3 |
CdSnSb2 (mp-10063) | 0.0250 | 0.000 | 3 |
GaCuS2 (mp-5238) | 0.0192 | 0.000 | 3 |
FeCu2GeS4 (mp-917359) | 0.0383 | 0.185 | 4 |
CoCu2GeS4 (mp-6498) | 0.0382 | 0.055 | 4 |
CoCu2GeS4 (mp-560428) | 0.0476 | 0.055 | 4 |
FeCu2GeS4 (mp-22053) | 0.0260 | 0.185 | 4 |
FeCu2GeSe4 (mp-1087471) | 0.0871 | 0.035 | 4 |
ZnTe (mp-2176) | 0.0000 | 0.000 | 2 |
BAs (mp-10044) | 0.0000 | 0.080 | 2 |
GaP (mp-2490) | 0.0000 | 0.000 | 2 |
InSb (mp-20012) | 0.0000 | 0.000 | 2 |
HgS (mp-1123) | 0.0000 | 0.000 | 2 |
O2 (mp-1057818) | 0.0000 | 1.882 | 1 |
Si (mp-149) | 0.0000 | 0.000 | 1 |
Sn (mp-117) | 0.0000 | 0.000 | 1 |
C (mp-66) | 0.0000 | 0.136 | 1 |
Se (mp-12771) | 0.0000 | 0.514 | 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-4.5437 eV |
Corrected Energy-9.7745 eV
Uncorrected energy = -9.0875 eV
Composition-based energy adjustment (-0.687 eV/atom x 1.0 atoms) = -0.6870 eV
Corrected energy = -9.7745 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)