mp-7375: KNbO3 (trigonal, R3m, 160)

material

KNbO₃

ID:

mp-7375

DOI:

10.17188/1287872

Electronic Structure
Phonon Dispersion
X-Ray Diffraction
Substrates
Elasticity
Piezoelectricity
Dielectric Properties
Similar Structures
Synthesis Descriptions
Calculation Summary
Provenance/Citation

Tags: Potassium niobate Potassium niobate - LT

Material Details

Final Magnetic Moment 0.000 μ_B 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 -2.865 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:

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 G_V 52 GPa	Bulk Modulus K_V 103 GPa
Shear Modulus G_R 29 GPa	Bulk Modulus K_R 102 GPa
Shear Modulus G_VRH 41 GPa	Bulk Modulus K_VRH 103 GPa
Elastic Anisotropy 4.10	Poisson's Ratio 0.33

Piezoelectricity

Reference for tensor and properties: Methodology

Piezoelectric Tensor e_ij (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 ‖e_ij‖_max

6.01627 C/m²

Crystallographic Direction v_max
0.00000
1.00000
0.00000

Dielectric Properties

Reference for tensor and properties: Methodology

Dielectric Tensor ε_ij^∞ (electronic contribution)
5.56	-0.00	0.00
-0.00	5.56	-0.00
0.00	-0.00	4.96

Dielectric Tensor ε_ij (total)
35.14	-0.00	-0.00
-0.00	35.14	-0.00
-0.00	-0.00	20.62

Polycrystalline dielectric constant ε_poly^∞
(electronic contribution)

5.36

Polycrystalline dielectric constant ε_poly
(total)

30.30

Refractive Index n

2.31

Potentially ferroelectric?

Unknown

Similar Structures

Explanation of dissimilarity measure: Documentation.

material	dissimilarity	E_hull	# 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

Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). E_hull: 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 [...]

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 -40.3831 eV How do we arrive at this value? -40.3831 eV = -38.2762 eV (uncorrected energy) - 2.1069 eV (MP Anion Correction) Definitions of corrections

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation

ICSD IDs

190923
9534

Submitted by

Materials Project

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)

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

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

material

KNbO3

ID:

mp-7375

DOI:

10.17188/1287872

BibTeX Citation

Material Details

Final Magnetic Moment

Magnetic Ordering

Formation Energy / Atom

Energy Above Hull / Atom

Density

Decomposes To

Band Gap

Space Group

Hermann Mauguin

Hall

Point Group

Crystal System

Electronic Structure

Band Structure and Density of States

Vibrational Properties

Phonon dispersion

Density of States

X-Ray Diffraction

Substrates

Elasticity

Stiffness Tensor Cij (GPa)

Compliance Tensor Sij (10-12Pa-1)

Shear Modulus GV

Bulk Modulus KV

Shear Modulus GR

Bulk Modulus KR

Shear Modulus GVRH

Bulk Modulus KVRH

Elastic Anisotropy

Poisson's Ratio

Piezoelectricity

Piezoelectric Tensor eij (C/m2)

Piezoelectric Modulus ‖eij‖max

Crystallographic Direction vmax

Dielectric Properties

Dielectric Tensor εij∞ (electronic contribution)

Dielectric Tensor εij (total)

Polycrystalline dielectric constant εpoly∞ (electronic contribution)

Polycrystalline dielectric constant εpoly (total)

Refractive Index n

Potentially ferroelectric?

Similar Structures

Synthesis Descriptions

Calculation Summary

Elasticity

Structure Optimization

Run Type

Energy Cutoff

# of K-points

U Values

Pseudopotentials

Final Energy/Atom

Corrected Energy

Energy Corrections

MPRelaxSet Potcar Correction

MP Gas Correction

MP Anion Correction

MP Advanced Correction

Detailed input parameters and outputs for all calculations

JSON History

BibTex Citation

ICSD IDs

Submitted by

User remarks:

KNbO₃

Compliance Tensor Sij (10^-12Pa^-1)

Shear Modulus G_V

Bulk Modulus K_V

Shear Modulus G_R

Bulk Modulus K_R

Shear Modulus G_VRH

Bulk Modulus K_VRH

Piezoelectric Tensor e_ij (C/m²)

Piezoelectric Modulus ‖e_ij‖_max

Crystallographic Direction v_max

Dielectric Tensor ε_ij^∞ (electronic contribution)

Dielectric Tensor ε_ij (total)

Polycrystalline dielectric constant ε_poly^∞
(electronic contribution)

Polycrystalline dielectric constant ε_poly
(total)

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