material

K2S2O5

ID:

mp-4264

DOI:

10.17188/1208012


Tags: Dipotassium duo-disulfate(IV) Potassium pentaoxoduo-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
Unknown
Formation Energy / Atom
-2.145 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
K2S2O7 + S8O + K2SO4
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 ↑ ↓

  • 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

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
24
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
  • 16701

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)