material

K2S2O5

ID:

mp-4264

DOI:

10.17188/1208012


Tags: High pressure experimental phase Potassium disulfate(IV) Potassium pentaoxoduo-disulfate(IV) Dipotassium duo-disulfate(IV)

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
Non-magnetic
Formation Energy / Atom
-2.144 eV

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

Energy Above Hull / Atom
0.056 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
2.18 g/cm3

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

Decomposes To
S8O + K2SO4 + K2S2O7
Band Gap
3.180 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
P21/m [11]
Hall
-P 2yb
Point Group
2/m
Crystal System
monoclinic

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]
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.002 240.8
ZnO (mp-2133) <0 0 1> <0 0 1> 0.003 178.6
CdTe (mp-406) <1 0 0> <1 0 -1> 0.004 176.2
InSb (mp-20012) <1 0 0> <1 0 -1> 0.004 176.2
MgF2 (mp-1249) <0 0 1> <1 0 -1> 0.004 176.2
BN (mp-984) <0 0 1> <1 1 1> 0.004 180.3
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.007 178.6
GaP (mp-2490) <1 0 0> <1 0 0> 0.009 240.8
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.010 178.6
Si (mp-149) <1 0 0> <1 0 0> 0.010 240.8
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.011 240.8
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.011 312.6
SiC (mp-8062) <1 1 1> <0 0 1> 0.012 134.0
PbSe (mp-2201) <1 0 0> <1 0 -1> 0.012 117.5
BN (mp-984) <1 0 0> <1 0 0> 0.014 96.3
SiC (mp-7631) <0 0 1> <0 0 1> 0.015 134.0
BaF2 (mp-1029) <1 0 0> <1 0 -1> 0.017 117.5
MgF2 (mp-1249) <1 0 0> <1 0 -1> 0.017 58.7
SiC (mp-11714) <0 0 1> <0 0 1> 0.017 134.0
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.017 240.8
GaSb (mp-1156) <1 0 0> <1 0 -1> 0.018 117.5
Ga2O3 (mp-886) <1 0 1> <0 1 0> 0.018 325.8
C (mp-48) <0 0 1> <0 1 1> 0.018 210.9
Au (mp-81) <1 0 0> <1 0 -1> 0.019 176.2
BaTiO3 (mp-5986) <1 0 0> <1 1 1> 0.019 270.4
InAs (mp-20305) <1 1 0> <1 0 1> 0.019 215.8
Te2W (mp-22693) <1 1 0> <0 0 1> 0.019 223.3
ZnTe (mp-2176) <1 1 0> <1 0 1> 0.020 215.8
Cu (mp-30) <1 1 0> <0 0 1> 0.020 223.3
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.021 290.3
Cu (mp-30) <1 0 0> <0 1 0> 0.023 271.5
CdSe (mp-2691) <1 0 0> <1 0 -1> 0.024 117.5
C (mp-48) <1 0 0> <1 0 0> 0.024 96.3
AlN (mp-661) <0 0 1> <0 0 1> 0.026 134.0
LaF3 (mp-905) <1 0 0> <0 0 1> 0.027 267.9
SiC (mp-8062) <1 0 0> <1 1 0> 0.027 290.3
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.027 223.3
ZnO (mp-2133) <1 0 1> <1 0 0> 0.028 240.8
AlN (mp-661) <1 0 1> <1 0 1> 0.028 71.9
DyScO3 (mp-31120) <0 1 1> <1 1 -1> 0.030 160.0
LaF3 (mp-905) <0 0 1> <0 1 0> 0.031 271.5
Al2O3 (mp-1143) <1 0 1> <0 1 0> 0.032 325.8
C (mp-66) <1 0 0> <0 1 0> 0.032 271.5
NdGaO3 (mp-3196) <1 1 1> <0 1 0> 0.032 271.5
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.034 337.1
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.034 240.8
TiO2 (mp-390) <1 0 1> <1 0 0> 0.036 240.8
TiO2 (mp-2657) <0 0 1> <1 0 -1> 0.036 176.2
Ag (mp-124) <1 0 0> <1 0 -1> 0.036 176.2
Bi2Se3 (mp-541837) <0 0 1> <0 1 0> 0.037 271.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
26 11 12 0 4 0
11 40 19 0 -0 0
12 19 35 0 3 0
0 0 0 18 0 -0
4 -0 3 0 8 0
0 0 0 -0 0 6
Compliance Tensor Sij (10-12Pa-1)
51.6 -10 -10.1 0 -23.6 0
-10 36.2 -16.8 0 11.1 0
-10.1 -16.8 41.3 0 -8.6 0
0 0 0 54.7 0 1.8
-23.6 11.1 -8.6 0 139.9 0
0 0 0 1.8 0 160.2
Shear Modulus GV
10 GPa
Bulk Modulus KV
21 GPa
Shear Modulus GR
9 GPa
Bulk Modulus KR
18 GPa
Shear Modulus GVRH
10 GPa
Bulk Modulus KVRH
19 GPa
Elastic Anisotropy
1.14
Poisson's Ratio
0.29

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
NaAg(NO2)2 (mp-558460) 0.7454 0.091 4
BiPO4 (mp-23332) 0.7268 0.957 3
RbH6C2S2NO4 (mp-24180) 0.6951 0.214 6
KH6C2S2NO4 (mp-24179) 0.5981 0.216 6
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 S K_sv
Final Energy/Atom
-5.5112 eV
Corrected Energy
-108.8789 eV
-108.8789 eV = -99.2021 eV (uncorrected energy) - 9.6767 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 31817
  • 60025
  • 16701
Submitted by
User remarks:
  • High pressure experimental phase
  • Potassium pentaoxoduo-disulfate(IV)

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)