material
KV2H2C8N2(OF)5
ID:
mp-743936
DOI:
10.17188/1288142
Final Magnetic Moment-0.016 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-0.478 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom1.165 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. |
Density1.69 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToVOF + KVF4 + HCNO + CO2 + C |
Band Gap0.596 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
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%)
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 101.4 |
| KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 202.8 |
| Fe3O4 (mp-19306) | <1 0 0> | <0 1 0> | 146.5 |
| Fe3O4 (mp-19306) | <1 1 0> | <0 0 1> | 101.4 |
| MgO (mp-1265) | <1 0 0> | <0 1 0> | 146.5 |
| C (mp-66) | <1 1 1> | <0 1 1> | 178.2 |
| MgO (mp-1265) | <1 1 0> | <0 0 1> | 101.4 |
| PbS (mp-21276) | <1 0 0> | <0 1 0> | 146.5 |
| PbS (mp-21276) | <1 1 0> | <0 0 1> | 101.4 |
| InP (mp-20351) | <1 1 0> | <0 0 1> | 101.4 |
| BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 101.4 |
| Ga2O3 (mp-886) | <0 1 0> | <0 0 1> | 202.8 |
| CaCO3 (mp-3953) | <1 1 0> | <0 1 0> | 146.5 |
| CaCO3 (mp-3953) | <0 0 1> | <0 1 1> | 178.2 |
| Cu (mp-30) | <1 1 0> | <0 0 1> | 202.8 |
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 |
|---|
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: K_sv V_pv H C N O F |
Final Energy/Atom-6.0927 eV |
Corrected Energy-636.7719 eV
-636.7719 eV = -609.2701 eV (uncorrected energy) - 14.0458 eV (MP Anion Correction) - 13.4560 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)