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-2.863 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.002 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. |
Density4.37 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToKNbO3 |
Band Gap1.558 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 MauguinP4mm [99] |
HallP 4 2 |
Point Group4mm |
Crystal Systemtetragonal |
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] |
---|---|---|---|---|
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 0.001 | 16.2 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 0.003 | 32.5 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 0.008 | 146.1 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 0.015 | 129.8 |
Al (mp-134) | <1 0 0> | <0 0 1> | 0.022 | 16.2 |
BN (mp-984) | <0 0 1> | <1 0 0> | 0.024 | 153.0 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <0 0 1> | 0.024 | 211.0 |
CdS (mp-672) | <1 1 0> | <1 1 1> | 0.026 | 348.0 |
MgO (mp-1265) | <1 0 0> | <1 1 0> | 0.027 | 72.1 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 0.029 | 51.0 |
Bi2Se3 (mp-541837) | <1 0 1> | <1 0 0> | 0.030 | 254.9 |
C (mp-66) | <1 1 0> | <1 1 1> | 0.030 | 145.0 |
NaCl (mp-22862) | <1 1 1> | <1 0 0> | 0.032 | 170.0 |
Fe3O4 (mp-19306) | <1 1 0> | <1 0 0> | 0.039 | 102.0 |
Fe3O4 (mp-19306) | <1 1 1> | <1 0 0> | 0.039 | 254.9 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 0.045 | 64.9 |
InP (mp-20351) | <1 1 1> | <1 0 0> | 0.046 | 305.9 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 0.055 | 81.2 |
SiC (mp-11714) | <0 0 1> | <1 0 1> | 0.055 | 164.5 |
BaTiO3 (mp-5986) | <1 1 0> | <1 1 0> | 0.057 | 24.0 |
SiC (mp-7631) | <0 0 1> | <1 0 1> | 0.063 | 164.5 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 0.063 | 17.0 |
BaTiO3 (mp-5986) | <1 1 1> | <1 1 1> | 0.070 | 29.0 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 0.077 | 211.0 |
BN (mp-984) | <1 1 0> | <1 1 1> | 0.077 | 203.0 |
GaTe (mp-542812) | <0 0 1> | <1 0 0> | 0.081 | 153.0 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 1> | 0.085 | 23.5 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 0.087 | 170.0 |
Ga2O3 (mp-886) | <1 1 0> | <1 0 0> | 0.088 | 288.9 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 0.091 | 254.9 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 0.091 | 288.9 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 1> | 0.095 | 47.0 |
GaTe (mp-542812) | <1 0 0> | <1 0 0> | 0.099 | 136.0 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 0.102 | 216.3 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 0.116 | 305.5 |
LiGaO2 (mp-5854) | <0 1 1> | <1 1 1> | 0.118 | 87.0 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 1> | 0.118 | 258.5 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 0.121 | 64.9 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 0.128 | 170.0 |
Ga2O3 (mp-886) | <1 0 1> | <0 0 1> | 0.132 | 324.6 |
WSe2 (mp-1821) | <1 1 1> | <1 1 1> | 0.138 | 87.0 |
TiO2 (mp-2657) | <1 0 1> | <1 0 1> | 0.140 | 282.0 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 0.150 | 16.2 |
YAlO3 (mp-3792) | <0 1 0> | <1 0 0> | 0.152 | 153.0 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 1> | 0.156 | 352.5 |
Al2O3 (mp-1143) | <0 0 1> | <1 0 0> | 0.162 | 102.0 |
ZrO2 (mp-2858) | <0 1 1> | <1 1 0> | 0.170 | 192.3 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 0 0> | 0.172 | 254.9 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 0.173 | 243.5 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 0.183 | 275.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
321 | 83 | 68 | 0 | 0 | 0 |
83 | 321 | 68 | 0 | 0 | 0 |
68 | 68 | 82 | 0 | 0 | 0 |
0 | 0 | 0 | 64 | 0 | 0 |
0 | 0 | 0 | 0 | 64 | 0 |
0 | 0 | 0 | 0 | 0 | 86 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.8 | -0.4 | -2.8 | 0 | 0 | 0 |
-0.4 | 3.8 | -2.8 | 0 | 0 | 0 |
-2.8 | -2.8 | 16.9 | 0 | 0 | 0 |
0 | 0 | 0 | 15.6 | 0 | 0 |
0 | 0 | 0 | 0 | 15.6 | 0 |
0 | 0 | 0 | 0 | 0 | 11.6 |
Shear Modulus GV77 GPa |
Bulk Modulus KV129 GPa |
Shear Modulus GR60 GPa |
Bulk Modulus KR80 GPa |
Shear Modulus GVRH68 GPa |
Bulk Modulus KVRH105 GPa |
Elastic Anisotropy1.99 |
Poisson's Ratio0.23 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.37878 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.37878 | 0.00000 | 0.00000 |
-0.11636 | -0.11636 | 3.25783 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max3.26198 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
0.00000 |
1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
6.21 | 0.00 | 0.00 |
0.00 | 6.21 | 0.00 |
0.00 | 0.00 | 4.59 |
Dielectric Tensor εij (total) |
||
---|---|---|
12.02 | 0.00 | 0.00 |
0.00 | 12.02 | 0.00 |
0.00 | 0.00 | 12.98 |
Polycrystalline dielectric constant
εpoly∞
5.67
|
Polycrystalline dielectric constant
εpoly
12.34
|
Refractive Index n2.38 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TlGeCl3 (mp-998744) | 0.6193 | 0.033 | 3 |
CsGeI3 (mp-642690) | 0.5470 | 0.006 | 3 |
BaTiO3 (mp-5777) | 0.4839 | 0.000 | 3 |
KNbO3 (mp-5246) | 0.5152 | 0.000 | 3 |
BaTiO3 (mp-5986) | 0.1294 | 0.003 | 3 |
Ba3Nb2CoO9 (mp-561599) | 0.6876 | 0.002 | 4 |
SrTaNO2 (mp-754505) | 0.6826 | 0.013 | 4 |
K2NaNb(OF2)2 (mp-684816) | 0.7250 | 0.089 | 5 |
KNaMo(OF2)2 (mp-975958) | 0.5786 | 0.032 | 5 |
K2NaMo(OF)3 (mp-706271) | 0.6137 | 0.022 | 5 |
Cs2ZrTlOF5 (mp-42227) | 0.7224 | 0.017 | 5 |
K2NaTiOF5 (mp-42190) | 0.7075 | 0.000 | 5 |
Explore more synthesis descriptions for materials of composition KNbO3.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Nb_pv O |
Final Energy/Atom-7.6531 eV |
Corrected Energy-40.3265 eV
Uncorrected energy = -38.2655 eV
Composition-based energy adjustment (-0.687 eV/atom x 3.0 atoms) = -2.0610 eV
Corrected energy = -40.3265 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)