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-3.248 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.067 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. |
Density4.50 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSc2O3 + Sc |
Band Gap0.000 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 MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Groupm3m |
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.
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.004 | 180.6 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.005 | 80.3 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 0.023 | 85.1 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 0.030 | 100.3 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.031 | 255.4 |
Si (mp-149) | <1 1 0> | <1 1 0> | 0.031 | 85.1 |
Al2O3 (mp-1143) | <0 0 1> | <1 1 1> | 0.031 | 139.0 |
TiO2 (mp-2657) | <1 0 1> | <1 1 0> | 0.033 | 255.4 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 0.035 | 85.1 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 0.037 | 85.1 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 0.038 | 255.4 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 0.040 | 301.0 |
Mg (mp-153) | <1 1 0> | <1 1 1> | 0.040 | 173.8 |
WS2 (mp-224) | <1 0 0> | <1 0 0> | 0.041 | 180.6 |
WS2 (mp-224) | <1 1 0> | <1 1 1> | 0.050 | 312.8 |
LiTaO3 (mp-3666) | <1 0 1> | <1 1 0> | 0.053 | 227.1 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.062 | 160.6 |
Mg (mp-153) | <0 0 1> | <1 1 1> | 0.072 | 34.8 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 0.072 | 180.6 |
InP (mp-20351) | <1 1 1> | <1 1 1> | 0.074 | 243.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.079 | 255.4 |
CaF2 (mp-2741) | <1 1 0> | <1 1 0> | 0.083 | 85.1 |
TbScO3 (mp-31119) | <0 1 0> | <1 1 1> | 0.096 | 173.8 |
Mg (mp-153) | <1 1 1> | <1 1 1> | 0.102 | 243.3 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 0.111 | 301.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.113 | 80.3 |
Te2W (mp-22693) | <1 0 1> | <1 1 0> | 0.114 | 198.7 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 0> | 0.114 | 255.4 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 0.118 | 220.8 |
LiAlO2 (mp-3427) | <1 1 0> | <1 1 1> | 0.120 | 139.0 |
NdGaO3 (mp-3196) | <0 1 1> | <1 1 1> | 0.125 | 104.3 |
Fe2O3 (mp-24972) | <1 0 1> | <1 1 0> | 0.128 | 227.1 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 0.129 | 301.0 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 0.130 | 139.0 |
LaF3 (mp-905) | <1 1 0> | <1 1 1> | 0.134 | 278.1 |
Bi2Te3 (mp-34202) | <1 0 0> | <1 0 0> | 0.140 | 140.5 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 0.147 | 34.8 |
WS2 (mp-224) | <0 0 1> | <1 1 1> | 0.148 | 34.8 |
NdGaO3 (mp-3196) | <0 0 1> | <1 1 1> | 0.161 | 243.3 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 0> | 0.164 | 283.8 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.172 | 255.4 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.175 | 227.1 |
ZrO2 (mp-2858) | <1 0 0> | <1 1 1> | 0.181 | 173.8 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 0.183 | 100.3 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.192 | 160.6 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 0.195 | 56.8 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 0.196 | 301.0 |
Cu (mp-30) | <1 1 1> | <1 1 0> | 0.198 | 113.5 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.203 | 80.3 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.208 | 260.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
374 | 75 | 75 | 0 | 0 | 0 |
75 | 374 | 75 | 0 | 0 | 0 |
75 | 75 | 374 | 0 | 0 | 0 |
0 | 0 | 0 | 72 | 0 | 0 |
0 | 0 | 0 | 0 | 72 | 0 |
0 | 0 | 0 | 0 | 0 | 72 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2.9 | -0.5 | -0.5 | 0 | 0 | 0 |
-0.5 | 2.9 | -0.5 | 0 | 0 | 0 |
-0.5 | -0.5 | 2.9 | 0 | 0 | 0 |
0 | 0 | 0 | 13.9 | 0 | 0 |
0 | 0 | 0 | 0 | 13.9 | 0 |
0 | 0 | 0 | 0 | 0 | 13.9 |
Shear Modulus GV103 GPa |
Bulk Modulus KV174 GPa |
Shear Modulus GR91 GPa |
Bulk Modulus KR174 GPa |
Shear Modulus GVRH97 GPa |
Bulk Modulus KVRH174 GPa |
Elastic Anisotropy0.67 |
Poisson's Ratio0.27 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Sr4SO3 (mp-1079788) | 0.0000 | 0.200 | 3 |
BaSr3O4 (mp-984729) | 0.0000 | 0.044 | 3 |
ScH4Pd3 (mp-981386) | 0.0000 | 0.039 | 3 |
Sr3CdO4 (mp-981103) | 0.0000 | 0.019 | 3 |
SrCa3O4 (mp-978844) | 0.0000 | 0.040 | 3 |
TiH (mp-1060435) | 0.0000 | 0.044 | 2 |
USe (mp-911057) | 0.0000 | 0.146 | 2 |
TcC (mp-1009876) | 0.0000 | 0.650 | 2 |
TcC (mp-1009837) | 0.0000 | 0.650 | 2 |
MgCd (mp-1039157) | 0.0000 | 0.249 | 2 |
Sc (mp-1008681) | 0.0000 | 0.719 | 1 |
Ca (mp-10683) | 0.0000 | 0.393 | 1 |
C (mp-998866) | 0.0000 | 2.763 | 1 |
Sb (mp-133) | 0.0000 | 0.051 | 1 |
Na (mp-1093989) | 0.0000 | 1.074 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sc_sv O |
Final Energy/Atom-8.5372 eV |
Corrected Energy-17.7767 eV
-17.7767 eV = -17.0744 eV (uncorrected energy) - 0.7023 eV (MP Anion Correction)
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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)