material
ScCl3
ID:
mp-23309
DOI:
10.17188/1199415
Final Magnetic Moment-0.000 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-2.563 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. |
Density2.14 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.872 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 MauguinR3 [148] |
Hall-R 3 |
Point Group3 |
Crystal Systemtrigonal |
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.
Apply Gaussian smoothing:
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] |
|---|---|---|---|
| GaN (mp-804) | <0 0 1> | <0 0 1> | 36.5 |
| GaN (mp-804) | <1 0 0> | <0 0 1> | 328.6 |
| SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 146.1 |
| KCl (mp-23193) | <1 1 0> | <0 0 1> | 292.1 |
| LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 328.6 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 109.5 |
| DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 182.6 |
| KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 182.6 |
| KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 109.5 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 109.5 |
| LiF (mp-1138) | <1 0 0> | <1 0 0> | 251.0 |
| LiF (mp-1138) | <1 1 0> | <0 0 1> | 182.6 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 328.6 |
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 182.6 |
| CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 255.6 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 255.6 |
| GaAs (mp-2534) | <1 1 0> | <0 0 1> | 182.6 |
| Te2W (mp-22693) | <0 0 1> | <0 0 1> | 292.1 |
| Te2W (mp-22693) | <1 0 0> | <0 0 1> | 292.1 |
| TePb (mp-19717) | <1 0 0> | <1 0 0> | 125.5 |
| GaN (mp-804) | <1 1 0> | <0 0 1> | 182.6 |
| KCl (mp-23193) | <1 0 0> | <1 0 0> | 125.5 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 146.1 |
| Ag (mp-124) | <1 1 1> | <0 0 1> | 255.6 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 328.6 |
| GaSe (mp-1943) | <0 0 1> | <1 0 0> | 125.5 |
| BN (mp-984) | <1 0 0> | <0 0 1> | 219.1 |
| DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 182.6 |
| InAs (mp-20305) | <1 1 1> | <0 0 1> | 255.6 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 255.6 |
| ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 182.6 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 255.6 |
| MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 328.6 |
| Al (mp-134) | <1 0 0> | <0 0 1> | 255.6 |
| LiF (mp-1138) | <1 1 1> | <0 0 1> | 109.5 |
| LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 146.1 |
| BN (mp-984) | <0 0 1> | <0 0 1> | 146.1 |
| BN (mp-984) | <1 1 0> | <0 0 1> | 292.1 |
| TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 255.6 |
| TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 251.0 |
| Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 109.5 |
| Al (mp-134) | <1 1 0> | <0 0 1> | 182.6 |
| Al (mp-134) | <1 1 1> | <0 0 1> | 109.5 |
| GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 182.6 |
| GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 182.6 |
| Mg (mp-153) | <1 0 0> | <0 0 1> | 328.6 |
| Mg (mp-153) | <1 1 0> | <0 0 1> | 182.6 |
| LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 292.1 |
| LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 251.0 |
| CdTe (mp-406) | <1 0 0> | <0 0 1> | 219.1 |
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 |
|---|---|---|---|
| ZrFeCl6 (mp-28208) | 0.1917 | 0.020 | 3 |
| HfFeCl6 (mp-28220) | 0.1005 | 0.012 | 3 |
| BaUI6 (mp-574430) | 0.6077 | 0.000 | 3 |
| RbGeIO6 (mp-549697) | 0.7030 | 0.000 | 4 |
| MoCl3 (mp-684640) | 0.1167 | 0.044 | 2 |
| GdBr3 (mp-27182) | 0.1149 | 0.000 | 2 |
| FeCl3 (mp-583463) | 0.1290 | 0.000 | 2 |
| FeBr3 (mp-917564) | 0.1093 | 0.000 | 2 |
| FeBr3 (mp-23232) | 0.1245 | 0.000 | 2 |
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cl Sc_sv |
Final Energy/Atom-5.0869 eV |
Corrected Energy-40.6955 eV
-40.6955 eV = -40.6955 eV (uncorrected energy)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 74517
- 38235
Submitted by
User remarks:
- High pressure experimental phase
- Scandium chloride
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)