material

KNbO3
ID:

mp-7375
DOI:

10.17188/1287872

Tags: Potassium niobate - LT Potassium niobate

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
NM
Formation Energy / Atom
-2.856 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The 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.

Density
4.37 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
2.361 eV

In 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.

Space Group

Hermann Mauguin
R3m [160]
Hall
R 3 2"
Point Group
3m
Crystal System
trigonal

Electronic Structure

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
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
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
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 GV
52 GPa
Bulk Modulus KV
103 GPa
Shear Modulus GR
29 GPa
Bulk Modulus KR
102 GPa
Shear Modulus GVRH
41 GPa
Bulk Modulus KVRH
103 GPa
Elastic Anisotropy
4.10
Poisson's Ratio
0.33

Piezoelectricity

Reference for tensor and properties: Methodology
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‖max
6.01627 C/m2
Crystallographic Direction vmax
0.00000
1.00000
0.00000

Dielectric Properties

Reference for tensor and properties: Methodology
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∞
(electronic contribution)
5.36
Polycrystalline dielectric constant εpoly
(total)
30.30
Refractive Index n
2.31
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
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 0.187 4
Ba3CaRu2O9 (mp-12832) 0.5520 0.016 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 0.060 5
Ba20Y10Cu(Ru3O20)3 (mp-686442) 0.5712 0.006 5
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

10.1007/s10853-006-0854-5
KSr2Nb5O15 (KSN) ceramics were prepared by reactive sintering of SrNb2O6 (SN) and KNbO3 (KN) powders. SN or KN was first synthesized by solid-state reaction of SrCO3 (Alfa) or K2CO3 (Merck) and Nb2O5 [...]
10.1016/j.actamat.2013.03.002
Because of the presence of OH and H2O in the KN unit cell, tetragonal KNbO3 (KN) nanowires were formed when the synthesis was carried out at 120C for 48h. However, when the fabrication was conduct [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition KNbO3.

Text computed by synthesisproject.org.

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: K_sv Nb_pv O
Final Energy/Atom
-7.6552 eV
Corrected Energy
-40.3372 eV
Uncorrected energy = -38.2762 eV Composition-based energy adjustment (-0.687 eV/atom x 3.0 atoms) = -2.0610 eV Corrected energy = -40.3372 eV

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 190923
  • 9534
Submitted by
User remarks:
  • Potassium niobate

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)