material
K2Pb(SO4)2
ID:
mp-21099
DOI:
10.17188/1196373
Final Magnetic Moment-0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingUnknown |
Formation Energy / Atom-2.243 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 eVThe 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. |
Density4.13 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.436 eVIn 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. |
Hermann MauguinR3m [166] |
Hall-R 3 2" |
Point Group3m |
Crystal Systemtrigonal |
Band Structure
Density of States
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
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 325.1 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 108.4 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 325.1 |
| CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 118.9 |
| CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 216.8 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 162.6 |
| GaAs (mp-2534) | <1 1 0> | <0 0 1> | 325.1 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 27.1 |
| GaN (mp-804) | <1 1 0> | <1 0 0> | 118.9 |
| GaN (mp-804) | <1 1 1> | <0 0 1> | 216.8 |
| SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 189.7 |
| SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 237.7 |
| DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 162.6 |
| DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 352.2 |
| DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 54.2 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 162.6 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 81.3 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 27.1 |
| LiF (mp-1138) | <1 1 1> | <0 0 1> | 352.2 |
| Ag (mp-124) | <1 1 1> | <0 0 1> | 352.2 |
| BN (mp-984) | <0 0 1> | <0 0 1> | 298.0 |
| BN (mp-984) | <1 0 0> | <0 0 1> | 352.2 |
| LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 325.1 |
| Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 108.4 |
| Al (mp-134) | <1 0 0> | <0 0 1> | 81.3 |
| Al (mp-134) | <1 1 1> | <0 0 1> | 27.1 |
| LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 108.4 |
| SiC (mp-7631) | <0 0 1> | <0 0 1> | 108.4 |
| TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 352.2 |
| GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 162.6 |
| GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 54.2 |
| GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 325.1 |
| GdScO3 (mp-5690) | <1 1 1> | <0 0 1> | 216.8 |
| Mg (mp-153) | <0 0 1> | <0 0 1> | 27.1 |
| Mg (mp-153) | <1 0 1> | <0 0 1> | 298.0 |
| Mg (mp-153) | <1 1 0> | <0 0 1> | 270.9 |
| LaF3 (mp-905) | <0 0 1> | <0 0 1> | 189.7 |
| PbS (mp-21276) | <1 1 1> | <0 0 1> | 189.7 |
| GaP (mp-2490) | <1 0 0> | <0 0 1> | 216.8 |
| GaP (mp-2490) | <1 1 0> | <0 0 1> | 216.8 |
| InP (mp-20351) | <1 1 1> | <0 0 1> | 189.7 |
| TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 352.2 |
| TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 54.2 |
| TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 325.1 |
| Ni (mp-23) | <1 0 0> | <0 0 1> | 189.7 |
| Ni (mp-23) | <1 1 0> | <0 0 1> | 135.5 |
| BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 81.3 |
| NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 216.8 |
| NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 216.8 |
| NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 216.8 |
Elasticity
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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Similar Structures
Explanation of dissimilarity measure: Documentation.| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| K3MnCrO8 (mp-761384) | 0.4870 | 0.009 | 4 |
| K2Be2PbF8 (mp-7385) | 0.2569 | 0.000 | 4 |
| K2SrBe2F8 (mp-12626) | 0.3062 | 0.002 | 4 |
| K3Mn2O8 (mp-510713) | 0.3965 | 0.000 | 3 |
| Ba3(PO4)2 (mp-3857) | 0.3760 | 0.000 | 3 |
| P2Pb3O8 (mp-22750) | 0.3514 | 0.036 | 3 |
| P2Pb3O8 (mp-553956) | 0.4407 | 0.035 | 3 |
| Sr3(PO4)2 (mp-4632) | 0.3862 | 0.000 | 3 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points28 |
U Values-- |
PseudopotentialsVASP PAW: O S K_sv Pb_d |
Final Energy/Atom-5.8351 eV |
Corrected Energy-82.8012 eV
-82.8012 eV = -75.8560 eV (uncorrected energy) - 6.9452 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 94234
- 76891
- 27652
Submitted by
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)