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-2.865 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. |
Density4.37 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.361 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 MauguinR3m [160] |
HallR 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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%)
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.000 | 28.9 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 0.000 | 259.8 |
MgAl2O4 (mp-3536) | <1 1 1> | <0 0 1> | 0.001 | 115.5 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 0.003 | 231.0 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 0.006 | 202.1 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 1> | 0.006 | 200.7 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 0.008 | 50.2 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.009 | 28.9 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.009 | 28.9 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 0.016 | 231.0 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 1 0> | 0.017 | 284.4 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 0.018 | 202.1 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.021 | 71.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 0.023 | 231.0 |
Si (mp-149) | <1 0 0> | <1 0 1> | 0.024 | 150.6 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 0.027 | 150.6 |
GaP (mp-2490) | <1 0 0> | <1 0 1> | 0.028 | 150.6 |
Ge (mp-32) | <1 0 0> | <1 0 1> | 0.028 | 100.4 |
MoSe2 (mp-1634) | <1 0 0> | <1 1 1> | 0.032 | 153.5 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.033 | 115.5 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.033 | 115.5 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 0.033 | 202.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 0.035 | 86.6 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 0.040 | 115.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.041 | 115.5 |
BN (mp-984) | <1 0 0> | <1 1 1> | 0.045 | 76.7 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.049 | 284.4 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 0.051 | 142.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.055 | 86.6 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 1> | 0.057 | 306.9 |
CaF2 (mp-2741) | <1 0 0> | <1 0 1> | 0.057 | 150.6 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.062 | 259.8 |
KP(HO2)2 (mp-23959) | <0 1 1> | <1 1 0> | 0.062 | 213.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 0.066 | 100.4 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 0.068 | 205.2 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.071 | 287.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.073 | 259.8 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 0.079 | 287.3 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.081 | 115.5 |
WSe2 (mp-1821) | <1 1 1> | <0 0 1> | 0.086 | 86.6 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 0.093 | 213.3 |
ZnO (mp-2133) | <1 1 1> | <1 0 1> | 0.095 | 250.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 0.098 | 100.4 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 0.101 | 142.2 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 0.103 | 213.3 |
C (mp-66) | <1 0 0> | <0 0 1> | 0.106 | 202.1 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 0.107 | 287.3 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 0.113 | 231.0 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 0.114 | 150.6 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 1> | 0.116 | 301.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
196 | 73 | 49 | -28 | 0 | 0 |
73 | 196 | 49 | 28 | 0 | 0 |
49 | 49 | 191 | 0 | 0 | 0 |
-28 | 28 | 0 | 32 | 0 | 0 |
0 | 0 | 0 | 0 | 32 | -28 |
0 | 0 | 0 | 0 | -28 | 61 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
8.9 | -4.8 | -1.1 | 12.1 | 0 | 0 |
-4.8 | 8.9 | -1.1 | -12.1 | 0 | 0 |
-1.1 | -1.1 | 5.8 | 0 | 0 | 0 |
12.1 | -12.1 | 0 | 52.8 | 0 | 0 |
0 | 0 | 0 | 0 | 52.8 | 24.2 |
0 | 0 | 0 | 0 | 24.2 | 27.4 |
Shear Modulus GV52 GPa |
Bulk Modulus KV103 GPa |
Shear Modulus GR29 GPa |
Bulk Modulus KR102 GPa |
Shear Modulus GVRH41 GPa |
Bulk Modulus KVRH103 GPa |
Elastic Anisotropy4.10 |
Poisson's Ratio0.33 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | -4.64164 | -2.70654 |
-2.70654 | 2.70654 | 0.00000 | -4.64163 | 0.00000 | 0.00000 |
-2.09002 | -2.09002 | -2.93923 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max6.01627 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
1.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
5.56 | -0.00 | 0.00 |
-0.00 | 5.56 | -0.00 |
0.00 | -0.00 | 4.96 |
Dielectric Tensor εij (total) |
||
---|---|---|
35.14 | -0.00 | -0.00 |
-0.00 | 35.14 | -0.00 |
-0.00 | -0.00 | 20.62 |
Polycrystalline dielectric constant
εpoly∞
5.36
|
Polycrystalline dielectric constant
εpoly
30.30
|
Refractive Index n2.31 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TlGeCl3 (mp-998744) | 0.2207 | 0.033 | 3 |
KGeBr3 (mp-998412) | 0.2195 | 0.025 | 3 |
TlGeBr3 (mp-998153) | 0.2280 | 0.028 | 3 |
BaTiO3 (mp-5020) | 0.1707 | 0.000 | 3 |
CsGeBr3 (mp-1068340) | 0.2410 | 0.000 | 3 |
Ba2LuBiO6 (mp-1078394) | 0.5584 | 0.000 | 4 |
Ba3SrTa2O9 (mp-7980) | 0.5402 | 0.015 | 4 |
Ca2FeWO6 (mp-619611) | 0.5419 | 0.294 | 4 |
Ba3CaRu2O9 (mp-12832) | 0.5520 | 0.000 | 4 |
SrTaNO2 (mp-754505) | 0.5290 | 0.013 | 4 |
K2NaNb(OF2)2 (mp-684816) | 0.5019 | 0.089 | 5 |
Ba4Ta2TiZnO12 (mp-676665) | 0.5690 | 0.009 | 5 |
Cs2ZrTlOF5 (mp-42227) | 0.5589 | 0.017 | 5 |
Sr5Ca3FeCo7O24 (mp-1076107) | 0.5764 | 0.032 | 5 |
Ba20Y10Cu(Ru3O20)3 (mp-686442) | 0.5712 | 0.006 | 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-7.6552 eV |
Corrected Energy-40.3831 eV
-40.3831 eV = -38.2762 eV (uncorrected energy) - 2.1069 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)