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-3.978 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. |
Density3.75 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.814 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 MauguinIa3 [206] |
Hall-I 2b 2c 3 |
Point Groupm3 |
Crystal Systemcubic |
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.
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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
GaN (mp-804) | <0 0 1> | <1 1 1> | 0.000 | 170.2 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.002 | 98.3 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.002 | 139.0 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.012 | 139.0 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 0.013 | 196.6 |
C (mp-48) | <0 0 1> | <1 0 0> | 0.031 | 294.8 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 0.032 | 139.0 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 0.032 | 170.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.048 | 139.0 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.057 | 196.6 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 0.062 | 196.6 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 0.064 | 139.0 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 0.064 | 170.2 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 0.091 | 139.0 |
NaCl (mp-22862) | <1 1 1> | <1 1 1> | 0.092 | 170.2 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.137 | 196.6 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 0.140 | 139.0 |
Ge (mp-32) | <1 1 1> | <1 1 1> | 0.141 | 170.2 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 0.178 | 139.0 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 0.190 | 196.6 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.239 | 196.6 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 0.515 | 294.8 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 0.530 | 196.6 |
TiO2 (mp-390) | <1 0 0> | <1 0 0> | 0.532 | 294.8 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 0> | 0.534 | 294.8 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 0.572 | 196.6 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 0.579 | 294.8 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 0.580 | 294.8 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 0.652 | 294.8 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 0.678 | 294.8 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 0.979 | 294.8 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 1.454 | 294.8 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 2.235 | 294.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
265 | 119 | 119 | 0 | 0 | 0 |
119 | 265 | 119 | 0 | 0 | 0 |
119 | 119 | 265 | 0 | 0 | 0 |
0 | 0 | 0 | 84 | 0 | 0 |
0 | 0 | 0 | 0 | 84 | 0 |
0 | 0 | 0 | 0 | 0 | 84 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.2 | -1.6 | -1.6 | 0 | 0 | 0 |
-1.6 | 5.2 | -1.6 | 0 | 0 | 0 |
-1.6 | -1.6 | 5.2 | 0 | 0 | 0 |
0 | 0 | 0 | 11.9 | 0 | 0 |
0 | 0 | 0 | 0 | 11.9 | 0 |
0 | 0 | 0 | 0 | 0 | 11.9 |
Shear Modulus GV80 GPa |
Bulk Modulus KV168 GPa |
Shear Modulus GR79 GPa |
Bulk Modulus KR168 GPa |
Shear Modulus GVRH79 GPa |
Bulk Modulus KVRH168 GPa |
Elastic Anisotropy0.02 |
Poisson's Ratio0.30 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
DyY7O12 (mp-766292) | 0.1434 | 0.001 | 3 |
Y13Tm3O24 (mp-766258) | 0.1480 | 0.002 | 3 |
Dy29Y3O48 (mp-774100) | 0.1453 | 0.000 | 3 |
Y13Ho19O48 (mp-758033) | 0.1430 | 0.000 | 3 |
DyY3O6 (mp-757197) | 0.1452 | 0.000 | 3 |
CaLa2BiO6 (mvc-15176) | 0.4500 | 0.078 | 4 |
Mg2VWO6 (mvc-5881) | 0.4475 | 0.018 | 4 |
Mg2TiWO6 (mvc-5939) | 0.4613 | 0.128 | 4 |
Mg2CrWO6 (mvc-5960) | 0.4502 | 0.047 | 4 |
InNi2SbO6 (mp-1078367) | 0.4159 | 0.000 | 4 |
Ca3N2 (mp-844) | 0.1028 | 0.000 | 2 |
In2O3 (mp-22598) | 0.1090 | 0.000 | 2 |
V2O3 (mp-716276) | 0.0968 | 0.039 | 2 |
Lu2O3 (mp-1427) | 0.1002 | 0.000 | 2 |
Tm2O3 (mp-1767) | 0.1184 | 0.000 | 2 |
Li4Fe2TeWO12 (mp-768021) | 0.5968 | 0.083 | 5 |
Li4Cr2TeWO12 (mp-775566) | 0.7045 | 0.081 | 5 |
Li4Mn2TeWO12 (mp-768044) | 0.6573 | 0.054 | 5 |
Li4V2CrTeO12 (mp-775632) | 0.7346 | 0.181 | 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-9.0583 eV |
Corrected Energy-378.8194 eV
Uncorrected energy = -362.3314 eV
Composition-based energy adjustment (-0.687 eV/atom x 24.0 atoms) = -16.4880 eV
Corrected energy = -378.8194 eV
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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)