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-0.343 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.021 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. |
Density4.02 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToScAl + ScCu |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 77.3 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 315.6 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 126.2 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 315.6 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 252.5 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 126.2 |
CeO2 (mp-20194) | <1 1 1> | <1 1 0> | 252.5 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 189.4 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 231.9 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 252.5 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 189.4 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 252.5 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 252.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 315.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 189.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 267.8 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 189.4 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 231.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 189.4 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 223.2 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 189.4 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 223.2 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 189.4 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 44.6 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 63.1 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 77.3 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 77.3 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 89.3 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 189.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 252.5 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 223.2 |
BN (mp-984) | <0 0 1> | <1 0 0> | 312.4 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 309.2 |
MoS2 (mp-1434) | <0 0 1> | <1 1 0> | 315.6 |
Al (mp-134) | <1 1 0> | <1 1 0> | 189.4 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 252.5 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 1> | 309.2 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 44.6 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 63.1 |
CdTe (mp-406) | <1 1 1> | <1 1 1> | 77.3 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 223.2 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 252.5 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 1> | 309.2 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 89.3 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 44.6 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 223.2 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 312.4 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 178.5 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 223.2 |
GdScO3 (mp-5690) | <0 1 1> | <1 1 0> | 315.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
77 | 48 | 48 | 0 | 0 | 0 |
48 | 77 | 48 | 0 | 0 | 0 |
48 | 48 | 77 | 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) |
|||||
---|---|---|---|---|---|
25.1 | -9.6 | -9.6 | 0 | 0 | 0 |
-9.6 | 25.1 | -9.6 | 0 | 0 | 0 |
-9.6 | -9.6 | 25.1 | 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 GV41 GPa |
Bulk Modulus KV57 GPa |
Shear Modulus GR26 GPa |
Bulk Modulus KR57 GPa |
Shear Modulus GVRH34 GPa |
Bulk Modulus KVRH57 GPa |
Elastic Anisotropy2.82 |
Poisson's Ratio0.25 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
HoMgHg2 (mp-977369) | 0.0000 | 0.000 | 3 |
NaLi2Pb (mp-975997) | 0.0000 | 0.019 | 3 |
Ti2CoIr (mp-861639) | 0.0000 | 0.000 | 3 |
LiSiPd2 (mp-864997) | 0.0000 | 0.000 | 3 |
LiZn2Pd (mp-867250) | 0.0000 | 0.000 | 3 |
LiMgSnPd (mp-7555) | 0.0000 | 0.000 | 4 |
LiMgSnAu (mp-7554) | 0.0000 | 0.058 | 4 |
LiMgSbPt (mp-571584) | 0.0000 | 0.086 | 4 |
LiMgSbPd (mp-10179) | 0.0000 | 0.074 | 4 |
LiMgSnPt (mp-11806) | 0.0000 | 0.000 | 4 |
K3Ho (mp-982663) | 0.0000 | 0.590 | 2 |
Si3Ru (mp-978509) | 0.0000 | 0.565 | 2 |
Li3Pu (mp-977299) | 0.0000 | 0.403 | 2 |
Li3Pr (mp-976321) | 0.0000 | 0.190 | 2 |
MnV3 (mp-864984) | 0.0000 | 0.000 | 2 |
Br (mp-673171) | 0.0000 | 0.630 | 1 |
Ti (mp-73) | 0.0000 | 0.112 | 1 |
I (mp-684663) | 0.0000 | 0.446 | 1 |
Cr (mp-90) | 0.0000 | 0.000 | 1 |
Bi (mp-568610) | 0.0000 | 0.139 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sc_sv Al Cu_pv |
Final Energy/Atom-5.4702 eV |
Corrected Energy-21.8808 eV
-21.8808 eV = -21.8808 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)