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 |
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%)
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.
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 |
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.
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 |
Explore more synthesis descriptions for materials of composition Sc2O3.
Text computed by synthesisproject.org.
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)
|
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)