material
K3UH6C5SNO13
ID:
mp-605461
DOI:
10.17188/1277449
Final Magnetic Moment0.003 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-1.769 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.080 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. |
Density2.56 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToK4UC3O11 + H5CNO3 + C + U3O8 + CO2 + CS14 + H2O |
Band Gap1.681 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 |
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] |
|---|---|---|---|
| CdS (mp-672) | <1 0 0> | <1 0 -1> | 172.4 |
| Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 175.7 |
| TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 133.9 |
| YAlO3 (mp-3792) | <1 0 1> | <0 1 1> | 195.9 |
| SiC (mp-8062) | <1 1 1> | <0 0 1> | 133.9 |
| GaTe (mp-542812) | <0 1 0> | <0 1 1> | 195.9 |
| GaTe (mp-542812) | <1 0 0> | <0 0 1> | 133.9 |
| GaTe (mp-542812) | <1 1 0> | <0 1 1> | 195.9 |
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 |
|---|---|---|---|
| RbH3WO7 (mp-569342) | 0.6998 | 0.084 | 4 |
| BaB2(HO)8 (mp-720736) | 0.7084 | 0.620 | 4 |
| SrH6(CO3)2 (mp-601265) | 0.6671 | 0.557 | 4 |
| BaB2H10O9 (mp-720267) | 0.6794 | 0.359 | 4 |
| SmH12(NO5)3 (mp-734266) | 0.7016 | 0.085 | 4 |
| RbU2H5C4O15 (mp-605406) | 0.6178 | 0.049 | 5 |
| K3VH6C4O13 (mp-743964) | 0.6986 | 0.094 | 5 |
| KU2H5C4O15 (mp-554037) | 0.6937 | 0.052 | 5 |
| Rb3NbH4(C2O5)3 (mp-555418) | 0.6674 | 0.035 | 5 |
| K4ZrH10C8O21 (mp-706605) | 0.6114 | 0.204 | 5 |
| CaH16C4N8(ClO2)2 (mp-735603) | 0.6805 | 0.305 | 6 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points2 |
U Values-- |
PseudopotentialsVASP PAW: K_sv U H C S N O |
Final Energy/Atom-6.6562 eV |
Corrected Energy-837.9153 eV
-837.9153 eV = -798.7424 eV (uncorrected energy) - 39.1729 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 250382
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)