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-1.799 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. |
Density5.44 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.732 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 MauguinP63mc [186] |
HallP 6c 2c |
Point Group6mm |
Crystal Systemhexagonal |
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] |
---|---|---|---|---|
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 0.001 | 196.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 0.001 | 28.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 0.002 | 65.6 |
MgO (mp-1265) | <1 0 0> | <1 0 1> | 0.003 | 217.9 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 1> | 0.004 | 217.9 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 0.005 | 157.1 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 1> | 0.005 | 178.3 |
Al (mp-134) | <1 1 1> | <0 0 1> | 0.016 | 28.1 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 0.022 | 279.3 |
LaF3 (mp-905) | <1 1 0> | <1 0 1> | 0.023 | 277.3 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 0.026 | 196.7 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 0.029 | 234.2 |
PbS (mp-21276) | <1 0 0> | <1 0 1> | 0.033 | 217.9 |
CaCO3 (mp-3953) | <1 0 0> | <0 0 1> | 0.034 | 262.3 |
ZrO2 (mp-2858) | <1 0 -1> | <1 1 0> | 0.036 | 181.4 |
WS2 (mp-224) | <1 1 0> | <1 1 1> | 0.038 | 158.3 |
C (mp-48) | <1 1 1> | <1 0 1> | 0.038 | 237.7 |
C (mp-66) | <1 1 0> | <1 1 1> | 0.041 | 126.6 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 0.047 | 221.6 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 0.048 | 65.6 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.049 | 192.0 |
LiAlO2 (mp-3427) | <1 1 1> | <0 0 1> | 0.050 | 327.9 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 0.056 | 192.0 |
Au (mp-81) | <1 1 1> | <0 0 1> | 0.060 | 121.8 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 0.061 | 65.6 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 0.061 | 192.0 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.062 | 37.5 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.066 | 192.0 |
WSe2 (mp-1821) | <1 0 0> | <0 0 1> | 0.067 | 149.9 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 0.071 | 187.4 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 0.072 | 87.3 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 0.073 | 65.6 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 0.074 | 192.0 |
BaF2 (mp-1029) | <1 1 0> | <1 1 1> | 0.076 | 221.6 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 0.077 | 187.4 |
WSe2 (mp-1821) | <1 0 1> | <0 0 1> | 0.078 | 253.0 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 0.080 | 149.9 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 0.081 | 192.0 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 0.085 | 93.7 |
C (mp-66) | <1 1 1> | <0 0 1> | 0.089 | 65.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 0.091 | 90.7 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 0.094 | 90.7 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 0.094 | 192.0 |
SiC (mp-7631) | <1 0 1> | <1 1 1> | 0.096 | 95.0 |
PbSe (mp-2201) | <1 1 0> | <1 1 1> | 0.097 | 221.6 |
BaTiO3 (mp-5986) | <1 1 0> | <1 1 0> | 0.103 | 120.9 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.106 | 192.0 |
GdScO3 (mp-5690) | <0 1 1> | <1 1 1> | 0.111 | 221.6 |
Ga2O3 (mp-886) | <1 1 -1> | <0 0 1> | 0.115 | 243.6 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 0> | 0.115 | 87.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
188 | 109 | 92 | 0 | 0 | 0 |
109 | 188 | 92 | 0 | 0 | 0 |
92 | 92 | 205 | 0 | 0 | 0 |
0 | 0 | 0 | 37 | 0 | 0 |
0 | 0 | 0 | 0 | 37 | 0 |
0 | 0 | 0 | 0 | 0 | 39 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
8.7 | -4.1 | -2.1 | 0 | 0 | 0 |
-4.1 | 8.7 | -2.1 | 0 | 0 | 0 |
-2.1 | -2.1 | 6.8 | 0 | 0 | 0 |
0 | 0 | 0 | 27.1 | 0 | 0 |
0 | 0 | 0 | 0 | 27.1 | 0 |
0 | 0 | 0 | 0 | 0 | 25.6 |
Shear Modulus GV42 GPa |
Bulk Modulus KV130 GPa |
Shear Modulus GR41 GPa |
Bulk Modulus KR130 GPa |
Shear Modulus GVRH41 GPa |
Bulk Modulus KVRH130 GPa |
Elastic Anisotropy0.13 |
Poisson's Ratio0.36 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.38500 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | -0.38500 | 0.00000 | 0.00000 |
-0.53751 | -0.53751 | 1.03681 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max1.28562 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
0.00000 |
-1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
5.40 | -0.00 | 0.00 |
-0.00 | 5.40 | 0.00 |
0.00 | 0.00 | 5.38 |
Dielectric Tensor εij (total) |
||
---|---|---|
10.53 | -0.00 | 0.00 |
-0.00 | 10.53 | -0.00 |
0.00 | -0.00 | 11.44 |
Polycrystalline dielectric constant
εpoly∞
5.39
|
Polycrystalline dielectric constant
εpoly
10.84
|
Refractive Index n2.32 |
Potentially ferroelectric?Unknown |
Equation | E0 (eV) | V0 (Å3) | B | C | |||
---|---|---|---|---|---|---|---|
mie_gruneisen | -4.551 | 12.443 | 7.161 | 6.272 | |||
pack_evans_james | -4.551 | 12.444 | 0.793 | 3.427 | |||
vinet | -4.551 | 12.436 | 7.288 | 5.247 | |||
tait | -4.551 | 12.435 | 0.803 | 5.570 | |||
birch_euler | -4.551 | 12.442 | 0.897 | 0.436 | |||
pourier_tarantola | -4.552 | 12.433 | 0.138 | 2.485 | |||
birch_lagrange | -4.558 | 12.438 | 0.514 | 6.138 | |||
murnaghan | -4.550 | 12.457 | 0.775 | 3.289 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
BeSiN2 (mp-7913) | 0.0910 | 0.000 | 3 |
LiInSe2 (mp-20310) | 0.1256 | 0.001 | 3 |
MgSnN2 (mp-1029791) | 0.0732 | 0.000 | 3 |
ZnSnN2 (mp-1029469) | 0.0831 | 0.000 | 3 |
Zn2SbN3 (mp-1029334) | 0.1368 | 0.004 | 3 |
LiCo7O7F (mp-764039) | 0.2473 | 0.061 | 4 |
LiCo5O5F (mp-764225) | 0.2802 | 0.069 | 4 |
Li2ZnSnS4 (mp-555186) | 0.1999 | 0.000 | 4 |
ZnGaNO (mp-558481) | 0.2632 | 0.058 | 4 |
ZnGa3N3O (mp-555777) | 0.2905 | 0.025 | 4 |
CuH (mp-24093) | 0.0173 | 0.062 | 2 |
MnS (mp-2562) | 0.0054 | 0.810 | 2 |
InN (mp-22205) | 0.0064 | 0.000 | 2 |
AgI (mp-22894) | 0.0046 | 0.001 | 2 |
AgH (mp-1096804) | 0.0158 | 0.134 | 2 |
Ge (mp-1007760) | 0.1222 | 0.121 | 1 |
Si (mp-165) | 0.1295 | 0.011 | 1 |
C (mp-611426) | 0.2925 | 0.146 | 1 |
C (mp-47) | 0.1362 | 0.162 | 1 |
Ge (mp-1091415) | 0.2990 | 0.008 | 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-4.5512 eV |
Corrected Energy-19.5789 eV
Uncorrected energy = -18.2049 eV
Composition-based energy adjustment (-0.687 eV/atom x 2.0 atoms) = -1.3740 eV
Corrected energy = -19.5789 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)