Final Magnetic Moment0.000 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-3.892 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.086 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. |
Density3.62 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSc2O3 |
Band Gap4.099 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 |
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%)
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.002 | 76.6 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 0.003 | 306.6 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 0.012 | 306.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.017 | 25.5 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.018 | 178.8 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 0.026 | 76.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 0.032 | 161.2 |
TiO2 (mp-2657) | <1 1 0> | <1 0 1> | 0.033 | 253.7 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 0.039 | 76.6 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.045 | 25.5 |
ZrO2 (mp-2858) | <0 1 0> | <1 0 1> | 0.058 | 84.6 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 0.062 | 153.3 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 0.068 | 161.2 |
YAlO3 (mp-3792) | <1 0 0> | <1 0 0> | 0.074 | 80.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 0.089 | 306.6 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 0.092 | 306.6 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 0.111 | 84.6 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 0.122 | 76.6 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 0.131 | 127.7 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 0.141 | 80.6 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 0.159 | 306.6 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.164 | 229.9 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 0.208 | 178.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.223 | 102.2 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 0.223 | 229.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 0.235 | 332.1 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 0.245 | 178.8 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 0.250 | 281.0 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 0.275 | 306.6 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.282 | 178.8 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.284 | 178.8 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 0.316 | 161.2 |
Ga2O3 (mp-886) | <1 0 1> | <1 1 0> | 0.318 | 139.6 |
MoS2 (mp-1434) | <0 0 1> | <1 0 1> | 0.345 | 253.7 |
WS2 (mp-224) | <0 0 1> | <1 0 1> | 0.346 | 253.7 |
Al (mp-134) | <1 1 1> | <0 0 1> | 0.363 | 332.1 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 0> | 0.368 | 241.9 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 0.407 | 161.2 |
TiO2 (mp-390) | <1 1 0> | <1 0 0> | 0.408 | 161.2 |
ZnTe (mp-2176) | <1 1 0> | <1 0 0> | 0.409 | 161.2 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 0.416 | 241.9 |
C (mp-66) | <1 1 0> | <1 0 0> | 0.417 | 161.2 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 0.423 | 204.4 |
SiC (mp-7631) | <1 0 1> | <1 1 1> | 0.424 | 142.0 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 0 0> | 0.441 | 161.2 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 0.443 | 332.1 |
SiC (mp-11714) | <1 1 1> | <0 0 1> | 0.448 | 281.0 |
SiC (mp-7631) | <1 1 0> | <1 0 0> | 0.458 | 80.6 |
SiC (mp-7631) | <1 0 0> | <1 1 0> | 0.459 | 139.6 |
C (mp-48) | <1 0 0> | <0 0 1> | 0.462 | 357.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
305 | 116 | 68 | 6 | 3 | 0 |
116 | 305 | 68 | -6 | -3 | 0 |
68 | 68 | 197 | 0 | 0 | 0 |
6 | -6 | 0 | 63 | 0 | -3 |
3 | -3 | 0 | 0 | 63 | 6 |
0 | 0 | 0 | -3 | 6 | 95 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4 | -1.3 | -0.9 | -0.5 | -0.3 | 0 |
-1.3 | 4 | -0.9 | 0.5 | 0.3 | 0 |
-0.9 | -0.9 | 5.7 | 0 | 0 | 0 |
-0.5 | 0.5 | 0 | 15.9 | 0 | 0.5 |
-0.3 | 0.3 | 0 | 0 | 15.9 | -1 |
0 | 0 | 0 | 0.5 | -1 | 10.6 |
Shear Modulus GV81 GPa |
Bulk Modulus KV146 GPa |
Shear Modulus GR77 GPa |
Bulk Modulus KR136 GPa |
Shear Modulus GVRH79 GPa |
Bulk Modulus KVRH141 GPa |
Elastic Anisotropy0.36 |
Poisson's Ratio0.26 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Na3YCl6 (mp-675104) | 0.2721 | 0.000 | 3 |
MnCoO3 (mp-557630) | 0.3126 | 0.000 | 3 |
Li3FeF6 (mp-777475) | 0.2940 | 0.198 | 3 |
MnNiO3 (mp-19331) | 0.3182 | 0.000 | 3 |
Na3GdCl6 (mp-33554) | 0.3115 | 0.000 | 3 |
Li2Mn3(FeO4)3 (mp-767665) | 0.3300 | 0.095 | 4 |
Li2Mn3Cr3O12 (mp-850956) | 0.3475 | 0.075 | 4 |
LiAl2FeO6 (mp-770071) | 0.3336 | 0.130 | 4 |
Mg2CrWO6 (mvc-5960) | 0.3546 | 0.047 | 4 |
ScNi2SbO6 (mp-1078244) | 0.3625 | 0.000 | 4 |
Al2O3 (mp-755175) | 0.2522 | 0.072 | 2 |
Cr2O3 (mp-776999) | 0.3642 | 0.062 | 2 |
Al2O3 (mp-754624) | 0.2181 | 0.065 | 2 |
Ag2F3 (mp-861945) | 0.4105 | 0.028 | 2 |
Cr2O3 (mp-715496) | 0.4071 | 0.000 | 2 |
Li4V2Cr3Sb3O16 (mp-775451) | 0.7100 | 0.096 | 5 |
Li4Fe3Co2Sn3O16 (mp-775387) | 0.7048 | 0.260 | 5 |
Li4Fe2TeWO12 (mp-768021) | 0.5525 | 0.083 | 5 |
Li4Cr2TeWO12 (mp-775566) | 0.6587 | 0.081 | 5 |
Li4Mn2TeWO12 (mp-768044) | 0.6146 | 0.054 | 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-8.9720 eV |
Corrected Energy-93.9335 eV
-93.9335 eV = -89.7198 eV (uncorrected energy) - 4.2137 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)