material
K4UC3O11
ID:
mp-6194
DOI:
10.17188/1277979
Final Magnetic Moment0.000 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-2.483 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. |
Density3.31 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.089 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/c [15] |
Hall-C 2yc |
Point Group2/m |
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.
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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] |
|---|---|---|---|
| AlN (mp-661) | <1 0 0> | <1 0 0> | 233.0 |
| GaN (mp-804) | <1 1 0> | <0 0 1> | 293.8 |
| LiF (mp-1138) | <1 1 0> | <0 1 0> | 260.0 |
| Te2W (mp-22693) | <0 0 1> | <0 0 1> | 195.9 |
| TePb (mp-19717) | <1 1 1> | <1 0 -1> | 146.2 |
| YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 195.9 |
| LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 293.8 |
| MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 195.9 |
| MoS2 (mp-1434) | <0 0 1> | <1 0 1> | 158.0 |
| LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 293.8 |
| TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 260.0 |
| Mg (mp-153) | <0 0 1> | <1 0 1> | 158.0 |
| KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 293.8 |
| KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 293.8 |
| Mg (mp-153) | <1 1 0> | <0 0 1> | 293.8 |
| NdGaO3 (mp-3196) | <1 1 1> | <0 0 1> | 195.9 |
| ZrO2 (mp-2858) | <1 0 -1> | <0 0 1> | 293.8 |
| BaTiO3 (mp-5986) | <1 1 1> | <0 1 0> | 260.0 |
| NdGaO3 (mp-3196) | <0 1 1> | <1 0 1> | 158.0 |
| NdGaO3 (mp-3196) | <1 0 1> | <1 0 1> | 158.0 |
| MoSe2 (mp-1634) | <1 1 1> | <0 1 0> | 260.0 |
| Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 116.5 |
| YAlO3 (mp-3792) | <1 1 1> | <0 0 1> | 195.9 |
| WS2 (mp-224) | <0 0 1> | <1 0 1> | 158.0 |
| MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 116.5 |
| MgF2 (mp-1249) | <1 0 1> | <1 0 1> | 158.0 |
| GaTe (mp-542812) | <1 0 -1> | <1 0 0> | 233.0 |
| YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 97.9 |
| YAlO3 (mp-3792) | <1 0 1> | <0 0 1> | 97.9 |
| Fe2O3 (mp-24972) | <1 0 0> | <0 0 1> | 293.8 |
| TiO2 (mp-390) | <1 0 1> | <0 0 1> | 195.9 |
| ZnO (mp-2133) | <1 0 0> | <0 0 1> | 293.8 |
| GaTe (mp-542812) | <0 0 1> | <1 0 0> | 233.0 |
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.Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points20 |
U Values-- |
PseudopotentialsVASP PAW: C O K_sv U |
Final Energy/Atom-7.2160 eV |
Corrected Energy-289.6592 eV
-289.6592 eV = -274.2088 eV (uncorrected energy) - 15.4504 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 69130
- 200698
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)