Final Magnetic Moment-0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNon-magnetic |
Formation Energy / Atom-0.342 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.019 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 |
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%)
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 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiMgSnPd (mp-7555) | 0.0000 | 0.000 | 4 |
LiMgSbPt (mp-571584) | 0.0000 | 0.080 | 4 |
TiFeCoAs (mp-998974) | 0.0000 | 0.134 | 4 |
LiMgSnAu (mp-7554) | 0.0000 | 0.063 | 4 |
LiMgSbPd (mp-10179) | 0.0000 | 0.066 | 4 |
Na3Pu (mp-1006151) | 0.0000 | 0.548 | 2 |
SnBi3 (mp-978882) | 0.0000 | 0.126 | 2 |
Rb3Tl (mp-974739) | 0.0000 | 0.115 | 2 |
Tl3Zn (mp-981380) | 0.0000 | 0.138 | 2 |
NaMo3 (mp-977181) | 0.0000 | 0.935 | 2 |
Er2AgIr (mp-977416) | 0.0000 | 0.000 | 3 |
SmTmHg2 (mp-978529) | 0.0000 | 0.000 | 3 |
MgFeRh2 (mp-865187) | 0.0000 | 0.000 | 3 |
Ce2ZnPb (mp-977439) | 0.0000 | 0.047 | 3 |
Sm2RuAu (mp-978824) | 0.0000 | 0.011 | 3 |
Be (mp-20) | 0.0000 | 0.083 | 1 |
Nb (mp-75) | 0.0000 | 0.000 | 1 |
Bi (mp-568610) | 0.0000 | 0.137 | 1 |
Br (mp-673171) | 0.0000 | 0.616 | 1 |
I (mp-684663) | 0.0000 | 0.455 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points28 |
U Values-- |
PseudopotentialsVASP PAW: Sc_sv Al Cu_pv |
Final Energy/Atom-5.4693 eV |
Corrected Energy-21.8772 eV
-21.8772 eV = -21.8772 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)