material

K2SO4

ID:

mp-4529

DOI:

10.17188/1208232


Tags: High pressure experimental phase Dipotassium sulfate(VI) Dipotassium sulfate(VI) - LT Dipotassium sulfate(VI) - beta, HT Dipotassium sulfate(VI) - beta Arcanite

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
-2.389 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
2.53 g/cm3

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

Decomposes To
Stable
Band Gap
5.402 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]
Ag (mp-124) <1 0 0> <0 0 1> 0.004 312.0
Au (mp-81) <1 0 0> <0 0 1> 0.006 312.0
TiO2 (mp-390) <1 0 0> <0 0 1> 0.007 222.9
Au (mp-81) <1 1 1> <0 1 0> 0.007 60.2
Bi2Te3 (mp-34202) <0 0 1> <0 1 0> 0.008 120.4
Cu (mp-30) <1 1 1> <0 1 0> 0.009 180.6
Ag (mp-124) <1 1 1> <0 1 0> 0.009 60.2
C (mp-66) <1 1 0> <0 1 0> 0.009 180.6
YVO4 (mp-19133) <1 1 0> <1 1 0> 0.013 196.9
ZnO (mp-2133) <1 0 0> <0 1 1> 0.018 299.6
TiO2 (mp-390) <0 0 1> <1 0 0> 0.025 233.8
Fe2O3 (mp-24972) <1 0 1> <1 1 0> 0.027 295.4
ZnO (mp-2133) <0 0 1> <0 1 0> 0.031 120.4
GaN (mp-804) <1 0 1> <1 0 1> 0.032 269.3
GaSe (mp-1943) <1 0 0> <0 0 1> 0.033 133.7
Fe2O3 (mp-24972) <0 0 1> <0 1 0> 0.035 180.6
ZrO2 (mp-2858) <0 1 0> <0 1 1> 0.041 224.7
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.042 312.0
CdWO4 (mp-19387) <0 1 0> <1 0 1> 0.048 269.3
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.049 233.8
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.053 178.3
InP (mp-20351) <1 1 0> <0 1 1> 0.055 149.8
BaF2 (mp-1029) <1 1 0> <0 1 1> 0.055 224.7
BN (mp-984) <1 1 0> <0 0 1> 0.056 133.7
BaTiO3 (mp-5986) <0 0 1> <0 1 0> 0.060 240.8
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.061 89.1
Mg (mp-153) <1 0 1> <0 1 0> 0.066 240.8
LiAlO2 (mp-3427) <1 0 1> <1 1 0> 0.066 295.4
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.069 222.9
MoSe2 (mp-1634) <1 1 1> <0 1 0> 0.070 180.6
LiF (mp-1138) <1 0 0> <0 0 1> 0.070 133.7
C (mp-66) <1 1 1> <0 1 0> 0.073 180.6
Ge (mp-32) <1 0 0> <0 0 1> 0.075 133.7
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.078 267.4
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.080 222.9
CaCO3 (mp-3953) <0 0 1> <0 1 0> 0.081 180.6
Au (mp-81) <1 1 0> <0 1 1> 0.083 74.9
LiF (mp-1138) <1 1 0> <0 1 0> 0.084 120.4
SiC (mp-11714) <1 0 0> <1 0 0> 0.086 155.9
GaAs (mp-2534) <1 0 0> <0 0 1> 0.087 133.7
TiO2 (mp-390) <1 0 1> <1 0 0> 0.090 77.9
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.091 222.9
SiC (mp-11714) <1 0 1> <0 1 1> 0.096 224.7
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.098 133.7
MoSe2 (mp-1634) <1 1 0> <0 0 1> 0.098 89.1
InP (mp-20351) <1 0 0> <0 0 1> 0.101 178.3
BN (mp-984) <1 0 0> <1 0 0> 0.105 77.9
GaSe (mp-1943) <1 0 1> <1 0 1> 0.105 269.3
MgAl2O4 (mp-3536) <1 0 0> <1 0 1> 0.106 269.3
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.106 233.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
51 18 19 0 0 0
18 49 20 0 0 0
19 20 50 0 0 0
0 0 0 9 0 0
0 0 0 0 17 0
0 0 0 0 0 16
Compliance Tensor Sij (10-12Pa-1)
24.4 -6 -6.7 0 0 0
-6 25.5 -7.8 0 0 0
-6.7 -7.8 25.7 0 0 0
0 0 0 107.4 0 0
0 0 0 0 60.5 0
0 0 0 0 0 61.2
Shear Modulus GV
15 GPa
Bulk Modulus KV
29 GPa
Shear Modulus GR
14 GPa
Bulk Modulus KR
29 GPa
Shear Modulus GVRH
14 GPa
Bulk Modulus KVRH
29 GPa
Elastic Anisotropy
0.25
Poisson's Ratio
0.29

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
K2NClO3 (mp-559513) 0.5046 0.852 4
BaTlVO4 (mp-561195) 0.4167 0.000 4
KBaVO4 (mp-18892) 0.4974 0.000 4
KBaPO4 (mp-6812) 0.4622 0.000 4
RbBaMnO4 (mp-19681) 0.5575 0.000 4
Cs2RuO4 (mp-17546) 0.2197 0.000 3
K2MnO4 (mp-540761) 0.1829 0.000 3
Rb2MgH4 (mp-643770) 0.2411 0.013 3
Cs2SeO4 (mp-562442) 0.1744 0.000 3
Rb2SO4 (mp-3372) 0.2056 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: O S K_sv
Final Energy/Atom
-5.6185 eV
Corrected Energy
-171.2093 eV
-171.2093 eV = -157.3188 eV (uncorrected energy) - 13.8905 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 2827
  • 56102
  • 79781
  • 79777
  • 24183
  • 15690
  • 79779
  • 31533
  • 79778
  • 71526
  • 52355
  • 79780
Submitted by
User remarks:
  • High pressure experimental phase
  • Dipotassium sulfate(VI) - beta
  • Arcanite

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)