material
Li2FeH8(SO6)2
ID:
mp-779816
DOI:
10.17188/1306519
Final Magnetic Moment4.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-1.787 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.056 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. |
Density2.08 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFeH2SO5 + Li2SO4 + H2O |
Band Gap3.810 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
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
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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] |
|---|---|---|---|
| AlN (mp-661) | <1 1 1> | <0 1 0> | 114.4 |
| DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 265.3 |
| AlN (mp-661) | <1 0 0> | <1 1 1> | 188.2 |
| TePb (mp-19717) | <1 0 0> | <0 0 1> | 88.4 |
| TePb (mp-19717) | <1 1 1> | <1 0 1> | 149.4 |
| YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 228.8 |
| BN (mp-984) | <1 1 0> | <0 1 0> | 228.8 |
| CdTe (mp-406) | <1 1 1> | <1 0 1> | 149.4 |
| SiC (mp-7631) | <0 0 1> | <1 0 1> | 149.4 |
| SiC (mp-7631) | <1 0 0> | <1 0 -1> | 137.8 |
| PbS (mp-21276) | <1 0 0> | <0 0 1> | 176.8 |
| TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 265.3 |
| InSb (mp-20012) | <1 1 1> | <1 0 1> | 149.4 |
| Ga2O3 (mp-886) | <1 0 1> | <1 0 -1> | 137.8 |
| C (mp-48) | <0 0 1> | <1 1 -1> | 179.1 |
| YAlO3 (mp-3792) | <1 0 1> | <1 0 1> | 149.4 |
| LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 265.3 |
| CdTe (mp-406) | <1 0 0> | <0 0 1> | 88.4 |
| TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 88.4 |
| TiO2 (mp-2657) | <1 0 0> | <1 0 -1> | 137.8 |
| Mg (mp-153) | <1 0 0> | <1 0 1> | 149.4 |
| Mg (mp-153) | <1 0 1> | <1 0 0> | 113.3 |
| InP (mp-20351) | <1 0 0> | <0 0 1> | 176.8 |
| InSb (mp-20012) | <1 0 0> | <0 0 1> | 88.4 |
| NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 265.3 |
| NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 265.3 |
| SiC (mp-11714) | <0 0 1> | <1 0 1> | 149.4 |
| Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 113.3 |
| Au (mp-81) | <1 0 0> | <0 0 1> | 88.4 |
| C (mp-48) | <1 0 0> | <0 0 1> | 265.3 |
| MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 88.4 |
| MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 88.4 |
| MgF2 (mp-1249) | <1 0 1> | <0 0 1> | 265.3 |
| SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 265.3 |
| GaTe (mp-542812) | <0 0 1> | <1 0 0> | 226.6 |
| GaTe (mp-542812) | <1 0 -1> | <1 0 0> | 226.6 |
| Al2O3 (mp-1143) | <1 0 1> | <0 0 1> | 265.3 |
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 |
|---|---|---|---|
| CrPO4 (mp-850489) | 0.6503 | 0.044 | 3 |
| Mg3(PO6)2 (mp-867981) | 0.5873 | 0.486 | 3 |
| CrPO4 (mp-767021) | 0.6346 | 0.042 | 3 |
| Sb2P2O9 (mvc-9740) | 0.6861 | 0.114 | 3 |
| Bi2P2O9 (mvc-9763) | 0.6644 | 0.153 | 3 |
| Ga2P3H11O13 (mp-721075) | 0.3919 | 0.023 | 4 |
| Mg3P2(HO)16 (mp-766572) | 0.3539 | 0.014 | 4 |
| ScP(H2O3)2 (mp-543042) | 0.3864 | 0.000 | 4 |
| MnH5SO7 (mp-744256) | 0.3888 | 0.005 | 4 |
| FeP(H2O3)2 (mp-542760) | 0.3747 | 0.002 | 4 |
| Cs2ZnH12(SO7)2 (mp-779814) | 0.3678 | 0.000 | 5 |
| Rb2ZnH12(SO7)2 (mp-24112) | 0.3833 | 0.000 | 5 |
| Li2MnH8(SO6)2 (mp-781007) | 0.2840 | 0.057 | 5 |
| MnAl2P2(HO)18 (mp-763725) | 0.3626 | 0.023 | 5 |
| K2MgH12(SO7)2 (mp-24438) | 0.3636 | 0.001 | 5 |
| AlNiH16N(OF)6 (mp-773587) | 0.5553 | 0.001 | 6 |
| InBP2H5NO9 (mp-752709) | 0.5598 | 0.000 | 6 |
| KNaZrSi3H4O11 (mp-773906) | 0.4402 | 0.000 | 6 |
| AlZnH16N(OF)6 (mp-773079) | 0.5786 | 0.003 | 6 |
| Ca2AlH8S2Cl(O6F)2 (mp-643446) | 0.7073 | 0.001 | 7 |
| K2NaCa2TiSi7HO20 (mp-720410) | 0.7103 | 0.000 | 7 |
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Fe_pv H S O |
Final Energy/Atom-5.5147 eV |
Corrected Energy-601.4236 eV
-601.4236 eV = -551.4740 eV (uncorrected energy) - 39.0176 eV (MP Anion Correction) - 10.9320 eV (MP Advanced Correction)
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Detailed input parameters and outputs for all calculations
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)