material
Sc2O3
ID:
mp-558748
DOI:
10.17188/1270479
Final Magnetic Moment0.001 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-3.904 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.074 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. |
Density4.03 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSc2O3 |
Band Gap3.490 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/m [12] |
Hall-C 2y |
Point Group2/m |
Crystal Systemmonoclinic |
Electronic Structure
Band Structure and Density of States
Warning!
Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.
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:
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FWHM: 0 eV
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
Warning:
These results are intended to be semi-quantitative in that corrections,
such as edge shifts and Debye-Waller damping, have not been included.
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 129.2 |
| AlN (mp-661) | <1 0 1> | <1 0 0> | 181.1 |
| AlN (mp-661) | <1 1 0> | <1 0 0> | 310.5 |
| GaAs (mp-2534) | <1 0 0> | <1 0 0> | 129.4 |
| GaAs (mp-2534) | <1 1 1> | <1 0 -1> | 229.7 |
| GaN (mp-804) | <0 0 1> | <1 0 1> | 54.2 |
| SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 310.5 |
| SiO2 (mp-6930) | <1 1 1> | <1 0 -1> | 321.6 |
| DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 270.9 |
| DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 129.4 |
| DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 258.3 |
| DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 181.1 |
| DyScO3 (mp-31120) | <1 0 1> | <1 0 -1> | 275.7 |
| DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 129.4 |
| DyScO3 (mp-31120) | <1 1 1> | <1 0 -1> | 137.8 |
| ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 129.4 |
| ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 181.1 |
| ZnSe (mp-1190) | <1 1 1> | <1 0 -1> | 229.7 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 129.4 |
| KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 155.3 |
| KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 258.8 |
| LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 325.1 |
| LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 207.0 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 258.3 |
| CdS (mp-672) | <1 0 0> | <1 0 0> | 310.5 |
| CdS (mp-672) | <1 0 1> | <1 0 0> | 232.9 |
| CdS (mp-672) | <1 1 0> | <0 0 1> | 301.4 |
| CdS (mp-672) | <1 1 1> | <1 0 -1> | 321.6 |
| AlN (mp-661) | <0 0 1> | <1 0 -1> | 137.8 |
| AlN (mp-661) | <1 0 0> | <0 0 1> | 129.2 |
| CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 181.1 |
| CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 310.5 |
| GaAs (mp-2534) | <1 1 0> | <1 0 0> | 181.1 |
| BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 207.0 |
| BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 172.2 |
| LiF (mp-1138) | <1 0 0> | <1 0 0> | 129.4 |
| LiF (mp-1138) | <1 1 0> | <1 0 0> | 181.1 |
| LiF (mp-1138) | <1 1 1> | <1 0 0> | 258.8 |
| GaN (mp-804) | <1 0 0> | <1 0 0> | 51.8 |
| GaN (mp-804) | <1 0 1> | <1 0 0> | 77.6 |
| GaN (mp-804) | <1 1 0> | <1 0 1> | 270.9 |
| Te2W (mp-22693) | <0 0 1> | <1 0 0> | 155.3 |
| Te2W (mp-22693) | <0 1 0> | <0 0 1> | 215.3 |
| Te2W (mp-22693) | <1 0 1> | <1 0 0> | 103.5 |
| SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 284.7 |
| SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 284.7 |
| KCl (mp-23193) | <1 0 0> | <1 0 0> | 207.0 |
| KCl (mp-23193) | <1 1 0> | <0 0 1> | 172.2 |
| YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 325.1 |
| YVO4 (mp-19133) | <1 0 1> | <1 0 -1> | 137.8 |
Up to 50 entries displayed.
†minimal coincident interface area.
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
Similar Structures
Explanation of dissimilarity measure:
Documentation.
| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| Zr2N2O (mp-775863) | 0.3130 | 0.071 | 3 |
| Zr2N2O (mp-755368) | 0.2592 | 0.059 | 3 |
| Hf2N2O (mp-755314) | 0.2478 | 0.073 | 3 |
| Hf2N2O (mp-760052) | 0.3174 | 0.100 | 3 |
| Zr2N2O (mp-776273) | 0.2838 | 0.066 | 3 |
| Li7VO5F (mp-764407) | 0.5937 | 0.069 | 4 |
| Li7VO5F (mp-764775) | 0.5669 | 0.067 | 4 |
| Li7Mn(OF)3 (mp-764343) | 0.5315 | 0.085 | 4 |
| Li7Mn(OF)3 (mp-767191) | 0.5696 | 0.273 | 4 |
| Li7Co(OF)3 (mp-763913) | 0.6213 | 0.101 | 4 |
| Gd2O3 (mp-643084) | 0.2516 | 0.040 | 2 |
| Ho2O3 (mp-558336) | 0.2562 | 0.046 | 2 |
| Lu2O3 (mp-556477) | 0.1939 | 0.057 | 2 |
| Tm2O3 (mp-556253) | 0.2276 | 0.051 | 2 |
| Er2O3 (mp-2460) | 0.2390 | 0.048 | 2 |
| Sr2AlCu2AgO7 (mvc-296) | 0.7291 | 0.118 | 5 |
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].
Synthesis Descriptions
Comparison of the yield of [email protected](Ih+D5h) when using different nitrogen sources: To evaluate the advantage of the present new method of using CO(NH2)2, the yield of [email protected] (Ih+D5h) per gram of Sc2 [...]
The starting Sc3+ ion-conducting scandium molybdate solid electrolyte, Sc2(MoO4)3, was prepared by a solid-state reaction method. A stoichiometric amount of Sc2O3 (purity: 99.9%) and MoO3 (purity 99.9 [...]
Explore more synthesis descriptions for materials of composition Sc2O3.
Text computed by synthesisproject.org.
Calculation Summary
Structure Optimization
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sc_sv O |
Final Energy/Atom-8.9845 eV |
Corrected Energy-141.0888 eV
-141.0888 eV = -134.7682 eV (uncorrected energy) - 6.3206 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
ICSD IDs
- 160218
Submitted by
User remarks:
- Scandium oxide - B
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)