material

KNO2

ID:

mp-34857

DOI:

10.17188/1206896


Tags: Potassium nitrate(III)

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
-1.396 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
1.81 g/cm3

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

Decomposes To
Stable
Band Gap
2.501 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
Cm [8]
Hall
C 2y
Point Group
m
Crystal System
monoclinic

Electronic Structure

Topological data for ICSD ID 26764 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR
* trivial insulator or metal
Linear Combination of Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. 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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
C (mp-48) <1 1 1> <1 0 0> 0.001 269.6
TeO2 (mp-2125) <1 0 0> <0 0 1> 0.001 211.6
Cu (mp-30) <1 0 0> <1 0 0> 0.001 196.1
Mg (mp-153) <0 0 1> <1 1 -1> 0.003 227.8
DyScO3 (mp-31120) <1 0 0> <1 0 -1> 0.003 182.8
C (mp-48) <0 0 1> <1 0 0> 0.003 73.5
YAlO3 (mp-3792) <0 1 0> <0 1 0> 0.005 271.7
CdWO4 (mp-19387) <0 1 1> <0 1 0> 0.006 81.5
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.006 171.6
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.006 171.6
MoS2 (mp-1434) <0 0 1> <1 1 -1> 0.007 227.8
WS2 (mp-224) <0 0 1> <1 1 -1> 0.007 227.8
Si (mp-149) <1 0 0> <0 1 0> 0.007 298.8
CeO2 (mp-20194) <1 0 0> <0 1 0> 0.007 298.8
LiTaO3 (mp-3666) <1 1 1> <1 1 0> 0.007 256.1
AlN (mp-661) <1 1 0> <1 0 0> 0.008 245.1
ZnO (mp-2133) <1 1 1> <0 0 1> 0.009 126.9
GaTe (mp-542812) <1 0 1> <1 1 0> 0.009 292.7
YAlO3 (mp-3792) <0 0 1> <0 1 1> 0.009 251.4
Ni (mp-23) <1 0 0> <0 1 0> 0.009 135.8
LiF (mp-1138) <1 1 0> <1 0 1> 0.009 117.4
TeO2 (mp-2125) <1 0 1> <1 0 1> 0.010 234.8
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.010 98.1
TbScO3 (mp-31119) <1 0 0> <1 0 -1> 0.011 182.8
MoS2 (mp-1434) <1 0 1> <0 1 0> 0.011 135.8
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.012 109.8
Te2Mo (mp-602) <0 0 1> <1 1 0> 0.012 109.8
CaCO3 (mp-3953) <1 0 0> <1 0 1> 0.013 176.1
Ni (mp-23) <1 1 0> <1 0 1> 0.014 176.1
LiAlO2 (mp-3427) <1 1 0> <0 1 0> 0.014 326.0
SiC (mp-11714) <1 0 0> <0 1 0> 0.014 190.2
CdWO4 (mp-19387) <1 1 0> <0 1 0> 0.014 81.5
MoSe2 (mp-1634) <1 1 0> <1 0 1> 0.014 176.1
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.015 196.1
NaCl (mp-22862) <1 0 0> <1 0 0> 0.015 98.1
YVO4 (mp-19133) <1 0 0> <1 0 -1> 0.016 182.8
GdScO3 (mp-5690) <1 1 1> <0 1 0> 0.016 217.3
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.017 126.9
GaAs (mp-2534) <1 0 0> <1 0 0> 0.017 98.1
AlN (mp-661) <1 0 1> <1 0 0> 0.017 196.1
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.018 183.0
Al (mp-134) <1 1 1> <1 0 0> 0.019 171.6
WS2 (mp-224) <1 0 0> <1 0 -1> 0.019 182.8
ZrO2 (mp-2858) <1 1 1> <0 0 1> 0.020 253.9
TbScO3 (mp-31119) <0 1 0> <0 1 0> 0.020 353.2
Mg (mp-153) <1 1 1> <1 1 0> 0.022 329.3
Te2W (mp-22693) <1 0 0> <1 0 -1> 0.024 292.5
ZnO (mp-2133) <1 1 0> <1 0 0> 0.025 122.6
MgF2 (mp-1249) <1 1 1> <0 1 0> 0.025 298.8
YAlO3 (mp-3792) <1 0 1> <0 1 0> 0.026 244.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
41 7 6 0 1 0
7 38 17 0 0 0
6 17 22 0 0 0
0 0 0 6 0 0
1 0 0 0 2 0
0 0 0 0 0 7
Compliance Tensor Sij (10-12Pa-1)
25.7 -2.9 -4.2 0 -17.3 0
-2.9 41 -31.1 0 1.7 0
-4.2 -31.1 71.4 0 -3.8 0
0 0 0 154.5 0 -4.1
-17.3 1.7 -3.8 0 656.5 0
0 0 0 -4.1 0 150.1
Shear Modulus GV
8 GPa
Bulk Modulus KV
18 GPa
Shear Modulus GR
4 GPa
Bulk Modulus KR
16 GPa
Shear Modulus GVRH
6 GPa
Bulk Modulus KVRH
17 GPa
Elastic Anisotropy
4.28
Poisson's Ratio
0.34

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
-0.15670 0.03460 0.03031 0.00000 -0.03179 0.00000
0.00000 0.00000 0.00000 -0.03577 0.00000 -0.03787
-0.02863 -0.02608 -0.00530 0.00000 0.10208 0.00000
Piezoelectric Modulus ‖eijmax
0.16639 C/m2
Crystallographic Direction vmax
-1.00000
0.00000
-0.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
1.95 0.00 0.05
0.00 2.39 0.00
0.05 0.00 1.77
Dielectric Tensor εij (total)
3.83 0.00 -0.10
0.00 5.77 0.00
-0.10 0.00 4.11
Polycrystalline dielectric constant εpoly
(electronic contribution)
2.04
Polycrystalline dielectric constant εpoly
(total)
4.57
Refractive Index n
1.43
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
AgNO2 (mp-5770) 0.7432 0.047 3
KNO2 (mp-1067154) 0.4999 0.007 3
KNO2 (mp-29200) 0.2345 0.002 3
KNO2 (mp-546787) 0.4555 0.016 3
NaNO2 (mp-2964) 0.2565 0.000 3
NaAg(NO2)2 (mp-558460) 0.5553 0.093 4
KO3 (mp-998913) 0.1930 0.073 2
NaO3 (mp-22464) 0.3130 0.077 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: K_sv N O
Final Energy/Atom
-5.7849 eV
Corrected Energy
-24.5442 eV
-24.5442 eV = -23.1397 eV (uncorrected energy) - 1.4046 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 26764
User remarks:
  • Ordering of Disordered Crystal

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)