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-0.604 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.011 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. |
Density4.34 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSc5Sn3 + ScB2 + 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 MauguinPm3m [221] |
Hall-P 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
sign indicates spin ↑ ↓
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] |
---|---|---|---|---|
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 0.002 | 112.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.002 | 92.1 |
Al (mp-134) | <1 1 1> | <1 1 1> | 0.003 | 112.8 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.003 | 92.1 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.003 | 86.8 |
TiO2 (mp-2657) | <1 1 1> | <1 1 1> | 0.005 | 263.1 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 0.006 | 21.7 |
ZnO (mp-2133) | <0 0 1> | <1 1 1> | 0.006 | 37.6 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.006 | 86.8 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 0.013 | 238.7 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 0.016 | 92.1 |
SiC (mp-7631) | <1 1 1> | <1 1 0> | 0.018 | 245.5 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 0.020 | 245.5 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.022 | 245.5 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.023 | 173.6 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 0.024 | 263.1 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 0.029 | 61.4 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 0.031 | 43.4 |
ZnTe (mp-2176) | <1 1 1> | <1 1 1> | 0.034 | 263.1 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 0.035 | 37.6 |
Ni (mp-23) | <1 1 1> | <1 1 1> | 0.038 | 150.4 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.038 | 195.3 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 0.040 | 337.6 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 0.047 | 122.8 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.049 | 108.5 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 0.058 | 184.1 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 0.068 | 195.3 |
MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 0.069 | 61.4 |
WSe2 (mp-1821) | <1 1 1> | <1 1 1> | 0.077 | 263.1 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.078 | 43.4 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 0.078 | 195.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 0.086 | 187.9 |
Mg (mp-153) | <0 0 1> | <1 1 1> | 0.093 | 112.8 |
Al2O3 (mp-1143) | <0 0 1> | <1 1 1> | 0.095 | 263.1 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.099 | 195.3 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 0.102 | 61.4 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 0.108 | 43.4 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 1> | 0.109 | 187.9 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 0.111 | 92.1 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 0.123 | 282.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 0.123 | 92.1 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 0.125 | 61.4 |
MgF2 (mp-1249) | <1 0 1> | <1 0 0> | 0.127 | 130.2 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.127 | 337.6 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 0.131 | 43.4 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 0.139 | 245.5 |
TbScO3 (mp-31119) | <1 0 0> | <1 1 0> | 0.141 | 92.1 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.163 | 21.7 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 0.163 | 92.1 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 0.166 | 150.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
194 | 27 | 27 | 0 | 0 | 0 |
27 | 194 | 27 | 0 | 0 | 0 |
27 | 27 | 194 | 0 | 0 | 0 |
0 | 0 | 0 | 61 | 0 | 0 |
0 | 0 | 0 | 0 | 61 | 0 |
0 | 0 | 0 | 0 | 0 | 61 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.3 | -0.7 | -0.7 | 0 | 0 | 0 |
-0.7 | 5.3 | -0.7 | 0 | 0 | 0 |
-0.7 | -0.7 | 5.3 | 0 | 0 | 0 |
0 | 0 | 0 | 16.4 | 0 | 0 |
0 | 0 | 0 | 0 | 16.4 | 0 |
0 | 0 | 0 | 0 | 0 | 16.4 |
Shear Modulus GV70 GPa |
Bulk Modulus KV83 GPa |
Shear Modulus GR68 GPa |
Bulk Modulus KR83 GPa |
Shear Modulus GVRH69 GPa |
Bulk Modulus KVRH83 GPa |
Elastic Anisotropy0.12 |
Poisson's Ratio0.17 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
K3AuO (mp-9200) | 0.0000 | 0.000 | 3 |
DyBRh3 (mp-3183) | 0.0000 | 0.000 | 3 |
TmBPd3 (mp-10134) | 0.0000 | 0.112 | 3 |
GdBPd3 (mp-20967) | 0.0000 | 0.111 | 3 |
Ti3TlC (mp-4563) | 0.0000 | 0.010 | 3 |
Ba2VFeO6 (mp-1096778) | 0.0000 | 2.427 | 4 |
Ba2ScSbO6 (mp-20709) | 0.0000 | 2.193 | 4 |
Ba2YbSbO6 (mp-14223) | 0.0000 | 1.748 | 4 |
Ba2YSbO6 (mp-14226) | 0.0000 | 2.084 | 4 |
Ba2NbFeO6 (mp-1096853) | 0.0000 | 2.746 | 4 |
Ba3Sb2 (mp-1013582) | 0.0000 | 0.415 | 2 |
Ca3Bi2 (mp-1013735) | 0.0000 | 0.366 | 2 |
Ba3N2 (mp-1013528) | 0.0000 | 0.679 | 2 |
Ba3P2 (mp-1013551) | 0.0000 | 0.447 | 2 |
Sr3Bi2 (mp-1013587) | 0.0000 | 0.372 | 2 |
BaLaMgBiO6 (mp-41414) | 0.0488 | 0.095 | 5 |
BaLaMgNbO6 (mp-39288) | 0.0712 | 0.090 | 5 |
SrLaNbZnO6 (mp-41918) | 0.0665 | 0.126 | 5 |
SrLaMnCoO6 (mp-40761) | 0.0404 | 0.007 | 5 |
Sr6Ca2MnFe7O24 (mp-1075969) | 0.0482 | 0.021 | 5 |
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) | 0.7380 | 0.036 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: B Sc_sv Sn_d |
Final Energy/Atom-6.5431 eV |
Corrected Energy-32.7153 eV
-32.7153 eV = -32.7153 eV (uncorrected energy)
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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)