Final Magnetic Moment0.012 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-0.361 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.006 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. |
Density4.61 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToScAl + ScAg |
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 | MCIA† [Å2] |
---|---|---|---|
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 133.5 |
CeO2 (mp-20194) | <1 1 1> | <1 1 0> | 266.9 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 133.5 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 283.1 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 266.9 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 1> | 163.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 163.5 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 188.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 330.3 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 200.2 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 266.9 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 141.6 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 235.9 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 200.2 |
BN (mp-984) | <0 0 1> | <1 0 0> | 330.3 |
BN (mp-984) | <1 0 0> | <1 0 0> | 235.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 245.2 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 235.9 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 235.9 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 188.8 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 330.3 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 200.2 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 133.5 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 283.1 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 141.6 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 245.2 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 141.6 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 235.9 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 200.2 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 188.8 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 235.9 |
C (mp-66) | <1 1 0> | <1 1 0> | 200.2 |
GdScO3 (mp-5690) | <0 1 1> | <1 1 1> | 163.5 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 283.1 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 235.9 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 266.9 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 235.9 |
Al (mp-134) | <1 1 1> | <1 0 0> | 141.6 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 235.9 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 188.8 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 200.2 |
PbS (mp-21276) | <1 1 1> | <1 1 1> | 245.2 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 235.9 |
GaP (mp-2490) | <1 1 1> | <1 1 0> | 266.9 |
InP (mp-20351) | <1 1 1> | <1 1 1> | 245.2 |
TbScO3 (mp-31119) | <0 1 1> | <1 1 1> | 163.5 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 235.9 |
Ni (mp-23) | <1 1 1> | <1 0 0> | 330.3 |
Si (mp-149) | <1 0 0> | <1 0 0> | 235.9 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 188.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
102 | 68 | 68 | 0 | 0 | 0 |
68 | 102 | 68 | 0 | 0 | 0 |
68 | 68 | 102 | 0 | 0 | 0 |
0 | 0 | 0 | 59 | 0 | 0 |
0 | 0 | 0 | 0 | 59 | 0 |
0 | 0 | 0 | 0 | 0 | 59 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
20.8 | -8.3 | -8.3 | 0 | 0 | 0 |
-8.3 | 20.8 | -8.3 | 0 | 0 | 0 |
-8.3 | -8.3 | 20.8 | 0 | 0 | 0 |
0 | 0 | 0 | 16.9 | 0 | 0 |
0 | 0 | 0 | 0 | 16.9 | 0 |
0 | 0 | 0 | 0 | 0 | 16.9 |
Shear Modulus GV42 GPa |
Bulk Modulus KV79 GPa |
Shear Modulus GR30 GPa |
Bulk Modulus KR79 GPa |
Shear Modulus GVRH36 GPa |
Bulk Modulus KVRH79 GPa |
Elastic Anisotropy2.09 |
Poisson's Ratio0.30 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiPmZn2 (mp-983444) | 0.0000 | 0.000 | 3 |
Mg2ZnPd (mp-978265) | 0.0000 | 0.009 | 3 |
MnAlCu2 (mp-905565) | 0.0000 | 0.041 | 3 |
BeSbAs2 (mp-631578) | 0.0000 | 0.637 | 3 |
NdZn2Cd (mp-974770) | 0.0000 | 0.000 | 3 |
TiFeCoAs (mp-998974) | 0.0000 | 0.134 | 4 |
TiGaFeCo (mp-998964) | 0.0000 | 0.000 | 4 |
TiFeCoSb (mp-998973) | 0.0000 | 0.186 | 4 |
TiAlFeCo (mp-998980) | 0.0000 | 0.000 | 4 |
MnGaFeCo (mp-999552) | 0.0000 | 0.044 | 4 |
TaW3 (mp-979289) | 0.0000 | 0.000 | 2 |
Na3Al (mp-974270) | 0.0000 | 0.174 | 2 |
CrFe3 (mp-1018067) | 0.0000 | 0.064 | 2 |
ErH3 (mp-1018063) | 0.0000 | 0.077 | 2 |
Ti3Ge (mp-998987) | 0.0000 | 0.192 | 2 |
Cu (mp-998890) | 0.0000 | 0.037 | 1 |
Kr (mp-974400) | 0.0000 | 0.002 | 1 |
H2 (mp-632250) | 0.0000 | 0.000 | 1 |
Ge (mp-998883) | 0.0000 | 0.339 | 1 |
U (mp-108) | 0.0000 | 0.269 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sc_sv Al Ag |
Final Energy/Atom-5.1718 eV |
Corrected Energy-20.6871 eV
-20.6871 eV = -20.6871 eV (uncorrected energy)
|
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)