material
K2ZnH4(I2O7)2
ID:
mp-863752
Final Magnetic Moment-0.004 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNon-magnetic |
Formation Energy / Atom-1.277 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. |
Density3.96 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.111 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 MauguinC2 [5] |
HallC 2y |
Point Group2 |
Crystal Systemmonoclinic |
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 1 0> | 283.9 |
| AlN (mp-661) | <1 0 1> | <0 1 0> | 283.9 |
| AlN (mp-661) | <1 1 0> | <1 0 0> | 325.2 |
| GaN (mp-804) | <1 1 0> | <1 0 0> | 260.1 |
| SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 283.9 |
| KCl (mp-23193) | <1 1 0> | <1 0 -1> | 176.3 |
| CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 130.1 |
| GaAs (mp-2534) | <1 0 0> | <1 1 -1> | 129.3 |
| GaAs (mp-2534) | <1 1 0> | <0 1 0> | 94.6 |
| GaAs (mp-2534) | <1 1 1> | <1 1 0> | 114.8 |
| DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 130.1 |
| DyScO3 (mp-31120) | <1 0 0> | <1 0 -1> | 88.2 |
| DyScO3 (mp-31120) | <1 1 0> | <1 1 -1> | 129.3 |
| ZnSe (mp-1190) | <1 0 0> | <1 1 -1> | 129.3 |
| GaN (mp-804) | <0 0 1> | <0 1 0> | 189.3 |
| CdS (mp-672) | <1 0 0> | <1 1 0> | 114.8 |
| LiF (mp-1138) | <1 0 0> | <1 0 -1> | 264.5 |
| ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 94.6 |
| ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 114.8 |
| YVO4 (mp-19133) | <1 1 1> | <1 0 0> | 260.1 |
| KTaO3 (mp-3614) | <1 0 0> | <1 1 -1> | 129.3 |
| LiF (mp-1138) | <1 1 0> | <0 1 0> | 94.6 |
| Ag (mp-124) | <1 0 0> | <1 0 0> | 260.1 |
| Ag (mp-124) | <1 1 0> | <1 0 0> | 195.1 |
| YVO4 (mp-19133) | <0 0 1> | <1 1 -1> | 258.7 |
| LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 218.2 |
| BN (mp-984) | <1 0 0> | <1 0 1> | 156.5 |
| BN (mp-984) | <1 0 1> | <0 1 0> | 283.9 |
| BN (mp-984) | <1 1 0> | <1 0 -1> | 264.5 |
| MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 283.9 |
| Al (mp-134) | <1 0 0> | <1 1 -1> | 129.3 |
| LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 260.1 |
| LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 130.1 |
| LiGaO2 (mp-5854) | <1 0 1> | <1 1 0> | 229.7 |
| TeO2 (mp-2125) | <0 1 0> | <0 1 0> | 283.9 |
| TeO2 (mp-2125) | <1 0 0> | <0 1 0> | 283.9 |
| LiGaO2 (mp-5854) | <1 1 1> | <0 1 0> | 283.9 |
| Fe3O4 (mp-19306) | <1 0 0> | <0 1 0> | 283.9 |
| CdTe (mp-406) | <1 1 0> | <0 1 0> | 189.3 |
| TeO2 (mp-2125) | <0 0 1> | <1 1 -1> | 129.3 |
| TeO2 (mp-2125) | <0 1 1> | <1 1 0> | 229.7 |
| SiC (mp-7631) | <0 0 1> | <1 1 1> | 182.9 |
| MgO (mp-1265) | <1 0 0> | <1 0 0> | 325.2 |
| LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 218.2 |
| GdScO3 (mp-5690) | <1 1 0> | <1 1 -1> | 129.3 |
| Mg (mp-153) | <1 0 0> | <0 1 0> | 283.9 |
| TiO2 (mp-2657) | <1 0 1> | <1 1 0> | 229.7 |
| GdScO3 (mp-5690) | <0 0 1> | <1 1 -1> | 129.3 |
| Mg (mp-153) | <1 1 0> | <1 1 -1> | 258.7 |
| LaF3 (mp-905) | <1 0 0> | <1 1 -1> | 258.7 |
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 |
|---|---|---|---|
| CaH12(IO7)2 (mp-698021) | 0.6409 | 0.021 | 4 |
| NaAg(NO2)2 (mp-554048) | 0.6918 | 0.096 | 4 |
| TbCu(WO4)2 (mp-565849) | 0.7074 | 0.051 | 4 |
| SrTiH4(OF3)2 (mp-849433) | 0.7135 | 0.000 | 5 |
| SrCo2H2(SeO3)4 (mp-735600) | 0.7195 | 0.003 | 5 |
| MgCdH4(N2O5)2 (mp-722714) | 0.7007 | 0.044 | 5 |
| Zr2Cu3H32(O8F7)2 (mp-555139) | 0.6136 | 0.011 | 5 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Zn H I O |
Final Energy/Atom-4.5488 eV |
Corrected Energy-123.5526 eV
-123.5526 eV = -113.7206 eV (uncorrected energy) - 9.8321 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 260726
Submitted by
User remarks:
- High pressure experimental phase
- Dipotassium zinc tetraiodate(V) dihydrate
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)