material

KLiSO4

ID:

mp-6179

DOI:

10.17188/1272997


Tags: Potassium lithium sulfate(VI) Lithium potassium sulfate(VI) Potassium lithium sulfate(VI) - IV Potassium lithium sulfate(VI) - alpha

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
-2.417 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
2.27 g/cm3

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

Decomposes To
KLiSO4
Band Gap
5.322 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
P63 [173]
Hall
P 6c
Point Group
6
Crystal System
hexagonal

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]
MgO (mp-1265) <1 1 1> <0 0 1> 0.000 94.2
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.001 23.5
KCl (mp-23193) <1 1 1> <0 0 1> 0.002 70.6
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.002 23.5
InSb (mp-20012) <1 1 1> <0 0 1> 0.003 306.0
GaSe (mp-1943) <0 0 1> <0 0 1> 0.003 164.8
CdTe (mp-406) <1 1 1> <0 0 1> 0.005 306.0
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.006 306.0
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.007 137.9
BN (mp-984) <0 0 1> <0 0 1> 0.007 70.6
C (mp-48) <1 0 0> <1 0 1> 0.008 155.0
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.011 306.0
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.012 117.7
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.012 229.9
ZnO (mp-2133) <1 0 1> <1 0 1> 0.019 258.3
TiO2 (mp-390) <1 0 1> <1 0 0> 0.020 275.9
Mg (mp-153) <1 0 0> <1 0 0> 0.020 183.9
SiC (mp-8062) <1 0 0> <1 0 0> 0.022 229.9
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.023 211.9
Ni (mp-23) <1 0 0> <1 0 0> 0.023 183.9
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.023 229.9
InAs (mp-20305) <1 0 0> <1 0 0> 0.025 229.9
Mg (mp-153) <0 0 1> <0 0 1> 0.027 164.8
Te2Mo (mp-602) <1 0 1> <1 0 0> 0.028 275.9
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.032 353.1
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.033 306.0
TiO2 (mp-390) <0 0 1> <0 0 1> 0.036 259.0
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.037 282.5
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.040 137.9
LaF3 (mp-905) <1 1 1> <1 0 1> 0.041 103.3
TbScO3 (mp-31119) <1 1 0> <1 1 0> 0.043 318.5
TeO2 (mp-2125) <0 0 1> <1 1 0> 0.044 159.3
DyScO3 (mp-31120) <1 1 0> <1 1 0> 0.044 318.5
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.049 306.0
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.050 164.8
WS2 (mp-224) <0 0 1> <0 0 1> 0.050 164.8
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.055 282.5
C (mp-48) <0 0 1> <1 0 0> 0.059 137.9
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.059 275.9
BN (mp-984) <1 1 1> <1 0 0> 0.062 137.9
C (mp-66) <1 1 1> <0 0 1> 0.063 282.5
InP (mp-20351) <1 0 0> <1 1 0> 0.063 318.5
GaN (mp-804) <1 0 1> <1 0 0> 0.064 321.8
BaF2 (mp-1029) <1 0 0> <1 1 0> 0.065 79.6
GdScO3 (mp-5690) <1 1 0> <1 1 0> 0.066 318.5
Ni (mp-23) <1 1 1> <1 0 0> 0.067 275.9
BaTiO3 (mp-5986) <0 0 1> <1 1 0> 0.071 79.6
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.075 353.1
ZnO (mp-2133) <1 0 0> <1 0 0> 0.077 137.9
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.078 229.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
57 22 21 0 -0 0
22 57 21 0 0 -0
21 21 73 0 -0 -0
0 0 0 17 -0 0
0 0 -0 -0 17 0
-0 0 -0 0 0 18
Compliance Tensor Sij (10-12Pa-1)
21.6 -6.6 -4.3 0 0 0
-6.6 21.6 -4.3 0 0 0
-4.3 -4.3 16.2 0 0 0
0 0 0 58.1 0 0
0 0 0 0 58.1 0
0 0 0 0 0 56.5
Shear Modulus GV
19 GPa
Bulk Modulus KV
35 GPa
Shear Modulus GR
18 GPa
Bulk Modulus KR
35 GPa
Shear Modulus GVRH
19 GPa
Bulk Modulus KVRH
35 GPa
Elastic Anisotropy
0.09
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
24
U Values
--
Pseudopotentials
VASP PAW: Li_sv O S K_sv
Final Energy/Atom
-5.7604 eV
Corrected Energy
-87.5904 eV
-87.5904 eV = -80.6452 eV (uncorrected energy) - 6.9452 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 33251
  • 71364
  • 36038
  • 280391
  • 48136
  • 56106
  • 86284
  • 20851
  • 36470
  • 36471
  • 36472
  • 88827
  • 88828

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)