material
K3Sc
ID:
mp-973535
DOI:
10.17188/1314132
Final Magnetic Moment1.884 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom0.607 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.607 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. |
Density1.24 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSc + K |
Band Gap0.000 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 MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
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] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 128.6 |
| CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 128.6 |
| CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 157.4 |
| LiF (mp-1138) | <1 1 0> | <1 1 0> | 257.1 |
| YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 272.7 |
| DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 272.7 |
| Al (mp-134) | <1 1 0> | <1 1 0> | 257.1 |
| CdTe (mp-406) | <1 0 0> | <1 0 0> | 90.9 |
| CdTe (mp-406) | <1 1 0> | <1 1 0> | 128.6 |
| SiC (mp-7631) | <0 0 1> | <1 1 1> | 157.4 |
| SiC (mp-7631) | <1 1 0> | <1 1 0> | 257.1 |
| MgO (mp-1265) | <1 0 0> | <1 0 0> | 90.9 |
| GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 272.7 |
| TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 272.7 |
| InSb (mp-20012) | <1 0 0> | <1 0 0> | 90.9 |
| InSb (mp-20012) | <1 1 0> | <1 1 0> | 128.6 |
| NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 128.6 |
| NdGaO3 (mp-3196) | <0 1 1> | <1 1 0> | 257.1 |
| NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 272.7 |
| SiC (mp-11714) | <0 0 1> | <1 1 1> | 157.4 |
| Si (mp-149) | <1 1 1> | <1 1 1> | 157.4 |
| ZrO2 (mp-2858) | <1 0 0> | <1 1 0> | 257.1 |
| TiO2 (mp-390) | <1 1 0> | <1 1 0> | 257.1 |
| SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 128.6 |
| SrTiO3 (mp-4651) | <1 0 1> | <1 0 0> | 272.7 |
| Cu (mp-30) | <1 1 1> | <1 1 1> | 157.4 |
| Al2O3 (mp-1143) | <1 0 0> | <1 1 0> | 128.6 |
| CaF2 (mp-2741) | <1 1 0> | <1 1 0> | 128.6 |
| CaF2 (mp-2741) | <1 1 1> | <1 1 1> | 157.4 |
| Mg (mp-153) | <1 1 0> | <1 1 0> | 257.1 |
| PbS (mp-21276) | <1 0 0> | <1 0 0> | 181.8 |
| GaP (mp-2490) | <1 1 0> | <1 1 0> | 128.6 |
| GaP (mp-2490) | <1 1 1> | <1 1 1> | 157.4 |
| InP (mp-20351) | <1 0 0> | <1 0 0> | 181.8 |
| Si (mp-149) | <1 1 0> | <1 1 0> | 128.6 |
| YAlO3 (mp-3792) | <0 0 1> | <1 1 0> | 257.1 |
| TiO2 (mp-390) | <1 0 0> | <1 0 0> | 181.8 |
| CsI (mp-614603) | <1 1 0> | <1 1 0> | 257.1 |
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 |
|---|---|---|---|
| LiMgSnPd (mp-7555) | 0.0000 | 0.000 | 4 |
| LiMgSbPt (mp-571584) | 0.0000 | 0.080 | 4 |
| TiFeCoAs (mp-998974) | 0.0000 | 0.134 | 4 |
| LiMgSbPd (mp-10179) | 0.0000 | 0.066 | 4 |
| MnGaFeCo (mp-999552) | 0.0000 | 0.045 | 4 |
| V3Ru (mp-865382) | 0.0000 | 0.000 | 2 |
| Ag3Ge (mp-985283) | 0.0000 | 0.105 | 2 |
| Li3Zn (mp-976412) | 0.0000 | 0.007 | 2 |
| ErTa3 (mp-984707) | 0.0000 | 0.363 | 2 |
| GaSi3 (mp-983359) | 0.0000 | 0.477 | 2 |
| V2CrTc (mp-865495) | 0.0000 | 0.000 | 3 |
| Tm2CoCu (mp-979043) | 0.0000 | 0.000 | 3 |
| ZrScOs2 (mp-977550) | 0.0000 | 0.000 | 3 |
| LiLu2Ir (mp-861964) | 0.0000 | 0.000 | 3 |
| Li2InSn (mp-865737) | 0.0000 | 0.000 | 3 |
| Be (mp-20) | 0.0000 | 0.083 | 1 |
| Nb (mp-75) | 0.0000 | 0.000 | 1 |
| Bi (mp-568610) | 0.0000 | 0.137 | 1 |
| Br (mp-673171) | 0.0000 | 0.616 | 1 |
| I (mp-684663) | 0.0000 | 0.455 | 1 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points28 |
U Values-- |
PseudopotentialsVASP PAW: K_sv Sc_sv |
Final Energy/Atom-1.7993 eV |
Corrected Energy-7.1972 eV
-7.1972 eV = -7.1972 eV (uncorrected energy)
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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)