material

KClO4

ID:

mp-23526

DOI:

10.17188/1199571


Tags: Potassium chlorate(VII) High pressure experimental phase Potassium perchlorate

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
FM
Formation Energy / Atom
-1.200 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
2.37 g/cm3

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

Decomposes To
Stable
Band Gap
5.703 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
We have not yet calculated a detailed bandstructure for this material

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]
LiNbO3 (mp-3731) <1 1 0> <1 1 0> 0.001 254.7
BaTiO3 (mp-5986) <1 0 1> <0 1 0> 0.001 209.0
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.002 133.9
BN (mp-984) <1 0 1> <0 0 1> 0.002 300.7
LaAlO3 (mp-2920) <0 0 1> <1 1 0> 0.002 254.7
LiTaO3 (mp-3666) <1 1 1> <1 1 0> 0.003 254.7
Ni (mp-23) <1 1 1> <1 0 1> 0.003 318.1
LaAlO3 (mp-2920) <1 1 1> <1 1 0> 0.008 254.7
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.008 128.9
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.009 343.6
WS2 (mp-224) <0 0 1> <0 0 1> 0.009 343.6
Mg (mp-153) <0 0 1> <0 0 1> 0.009 343.6
BN (mp-984) <0 0 1> <0 0 1> 0.010 343.6
YAlO3 (mp-3792) <1 0 0> <1 0 1> 0.010 79.5
AlN (mp-661) <1 1 0> <0 0 1> 0.010 300.7
TeO2 (mp-2125) <1 0 1> <0 1 0> 0.010 156.7
SiO2 (mp-6930) <1 0 1> <1 0 1> 0.011 318.1
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.011 128.9
ZrO2 (mp-2858) <1 1 1> <0 0 1> 0.011 257.7
LiGaO2 (mp-5854) <1 1 0> <1 0 1> 0.013 238.6
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.013 300.7
LiAlO2 (mp-3427) <0 0 1> <0 1 1> 0.015 135.3
GaSe (mp-1943) <1 0 1> <0 1 0> 0.015 209.0
TiO2 (mp-2657) <1 0 0> <0 1 0> 0.016 209.0
Mg (mp-153) <1 0 0> <0 0 1> 0.016 214.8
Al (mp-134) <1 1 0> <0 1 0> 0.017 209.0
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.018 214.8
LiTaO3 (mp-3666) <1 1 0> <1 1 0> 0.022 254.7
BaTiO3 (mp-5986) <1 1 1> <1 1 1> 0.022 285.4
LiF (mp-1138) <1 0 0> <0 1 1> 0.022 67.6
KTaO3 (mp-3614) <1 1 0> <0 1 0> 0.024 209.0
LaF3 (mp-905) <1 0 0> <1 0 1> 0.025 159.1
SiO2 (mp-6930) <1 1 1> <1 0 1> 0.025 159.1
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.026 214.8
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.029 169.8
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.030 300.7
Fe2O3 (mp-24972) <1 1 1> <1 1 0> 0.032 254.7
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.032 214.8
WSe2 (mp-1821) <1 1 0> <0 0 1> 0.034 85.9
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.034 300.7
Ge (mp-32) <1 0 0> <0 1 1> 0.035 67.6
PbS (mp-21276) <1 1 1> <1 0 1> 0.036 318.1
ZnO (mp-2133) <1 1 1> <0 0 1> 0.036 128.9
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.037 171.8
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.037 214.8
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.037 214.8
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 0 1> 0.037 159.1
AlN (mp-661) <0 0 1> <1 0 1> 0.038 238.6
BN (mp-984) <1 0 0> <0 0 1> 0.038 171.8
CdWO4 (mp-19387) <1 1 0> <0 1 1> 0.038 202.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
31 10 11 0 0 0
10 28 14 0 0 0
11 14 26 0 0 0
0 0 0 8 0 0
0 0 0 0 6 0
0 0 0 0 0 8
Compliance Tensor Sij (10-12Pa-1)
39.6 -9.2 -11.2 0 0 0
-9.2 51.6 -23.8 0 0 0
-11.2 -23.8 55.4 0 0 0
0 0 0 123.2 0 0
0 0 0 0 157.8 0
0 0 0 0 0 127.8
Shear Modulus GV
8 GPa
Bulk Modulus KV
17 GPa
Shear Modulus GR
8 GPa
Bulk Modulus KR
17 GPa
Shear Modulus GVRH
8 GPa
Bulk Modulus KVRH
17 GPa
Elastic Anisotropy
0.15
Poisson's Ratio
0.31

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
RbCr2BiO8 (mp-566856) 0.6477 0.000 4
KPr(SO4)2 (mp-554057) 0.6377 0.000 4
BaBOF3 (mp-13680) 0.6487 0.096 4
LaSClO4 (mp-559820) 0.6660 0.000 4
KNd(SO4)2 (mp-865975) 0.6060 0.003 4
Mn2O7 (mp-554850) 0.7131 0.306 2
SiI2 (mp-567711) 0.7147 0.026 2
Tc2O7 (mp-27485) 0.7117 0.000 2
AgBF4 (mp-12021) 0.3030 0.000 3
KBF4 (mp-4929) 0.1994 0.000 3
InBF4 (mp-8586) 0.3147 0.000 3
RbBF4 (mp-3032) 0.3248 0.000 3
RbClO4 (mp-28433) 0.1950 0.000 3
PSN(Cl2O)2 (mp-557775) 0.7475 0.124 5
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: O Cl K_sv
Final Energy/Atom
-4.4154 eV
Corrected Energy
-117.2051 eV
-117.2051 eV = -105.9685 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 51727
  • 36152
  • 35111
  • 170089
  • 413444
  • 36317
  • 1137
Submitted by
User remarks:
  • Potassium chlorate(VII)
  • High pressure experimental phase

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)