material

KClO3

ID:

mp-556084

DOI:

10.17188/1269159


Tags: High pressure experimental phase Potassium chlorate(V) - HT

Material Details

Final Magnetic Moment
0.002 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-1.284 eV

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

Energy Above Hull / Atom
0.021 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
2.20 g/cm3

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

Decomposes To
KClO4 + KCl
Band Gap
5.561 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

Band Structure

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

sign indicates spin ↑ ↓

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]
TiO2 (mp-390) <0 0 1> <0 0 1> 0.002 216.7
NaCl (mp-22862) <1 0 0> <0 0 1> 0.003 162.5
DyScO3 (mp-31120) <0 0 1> <1 0 0> 0.004 156.3
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.005 243.8
ZnO (mp-2133) <1 0 0> <0 0 1> 0.007 243.8
CdS (mp-672) <0 0 1> <0 0 1> 0.009 243.8
Te2Mo (mp-602) <1 1 0> <0 0 1> 0.010 189.6
AlN (mp-661) <0 0 1> <0 1 1> 0.011 280.7
Mg (mp-153) <1 0 1> <0 1 1> 0.011 280.7
C (mp-48) <1 0 1> <0 0 1> 0.011 298.0
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.011 156.3
Fe2O3 (mp-24972) <0 0 1> <0 1 0> 0.013 323.6
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.013 270.9
CaF2 (mp-2741) <1 1 0> <0 1 0> 0.018 129.5
ZnO (mp-2133) <0 0 1> <0 0 1> 0.019 189.6
AlN (mp-661) <1 0 1> <0 0 1> 0.020 54.2
BN (mp-984) <0 0 1> <0 0 1> 0.020 270.9
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.021 78.2
GaP (mp-2490) <1 1 0> <0 1 0> 0.021 129.5
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.025 189.6
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.025 325.1
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.026 135.5
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.027 135.5
LiTaO3 (mp-3666) <0 0 1> <0 1 0> 0.027 323.6
Ge (mp-32) <1 1 0> <0 0 1> 0.027 189.6
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.027 162.5
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.028 203.0
CdS (mp-672) <1 1 1> <0 1 1> 0.028 210.5
AlN (mp-661) <1 0 0> <0 1 1> 0.029 140.3
LiF (mp-1138) <1 1 0> <0 0 1> 0.033 162.5
Al2O3 (mp-1143) <1 0 0> <0 0 1> 0.034 189.6
CdWO4 (mp-19387) <0 1 0> <0 1 0> 0.034 323.6
CsI (mp-614603) <1 1 0> <0 1 0> 0.035 258.9
NdGaO3 (mp-3196) <0 1 1> <0 1 0> 0.035 258.9
NdGaO3 (mp-3196) <0 1 0> <0 1 0> 0.036 129.5
Mg (mp-153) <1 0 0> <0 0 1> 0.037 216.7
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.038 135.5
DyScO3 (mp-31120) <1 0 0> <0 0 1> 0.038 135.5
GaAs (mp-2534) <1 1 0> <0 0 1> 0.038 189.6
Au (mp-81) <1 1 0> <0 1 0> 0.039 194.2
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.041 54.2
Cu (mp-30) <1 1 1> <0 1 0> 0.041 323.6
TiO2 (mp-2657) <1 0 1> <0 1 0> 0.042 129.5
BN (mp-984) <1 0 1> <0 0 1> 0.043 298.0
TiO2 (mp-2657) <1 0 0> <0 1 1> 0.043 70.2
LaAlO3 (mp-2920) <0 0 1> <0 1 0> 0.043 129.5
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.043 298.0
Si (mp-149) <1 0 0> <0 0 1> 0.044 298.0
NaCl (mp-22862) <1 1 0> <0 0 1> 0.044 135.5
PbS (mp-21276) <1 1 1> <1 0 1> 0.045 248.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
31 6 17 0 0 0
6 25 10 0 0 0
17 10 26 0 0 0
0 0 0 6 0 0
0 0 0 0 12 0
0 0 0 0 0 5
Compliance Tensor Sij (10-12Pa-1)
51.8 1.1 -34.4 0 0 0
1.1 46.6 -18.2 0 0 0
-34.4 -18.2 67.6 0 0 0
0 0 0 154.8 0 0
0 0 0 0 86.1 0
0 0 0 0 0 199.8
Shear Modulus GV
8 GPa
Bulk Modulus KV
16 GPa
Shear Modulus GR
7 GPa
Bulk Modulus KR
16 GPa
Shear Modulus GVRH
7 GPa
Bulk Modulus KVRH
16 GPa
Elastic Anisotropy
0.79
Poisson's Ratio
0.30

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
RbSO2F (mp-6384) 0.7169 0.000 4
BaSO3 (mp-768307) 0.4721 0.046 3
KClO3 (mp-23022) 0.1775 0.021 3
CsClO3 (mp-760386) 0.5253 0.037 3
CsClO3 (mp-779389) 0.3475 0.034 3
BaSeO3 (mp-6989) 0.5672 0.000 3
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 Cl O
Final Energy/Atom
-4.2962 eV
Corrected Energy
-94.3518 eV
-94.3518 eV = -85.9244 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 16690
Submitted by
User remarks:
  • High pressure experimental phase
  • Potassium chlorate(V) - HT

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)