Final Magnetic Moment0.002 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 / Atom0.626 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.626 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. |
Density3.12 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToS |
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 |
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 80.3 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 217.9 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 140.4 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 252.8 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 34.4 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 79.4 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 140.4 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 159.2 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 112.5 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 59.6 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 84.3 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 149.1 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 177.9 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 217.9 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 33.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 165.5 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 56.2 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 217.9 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 34.4 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 103.0 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 137.6 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 145.6 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 121.7 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 56.2 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 66.2 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 145.6 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 105.9 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 290.2 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 103.0 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 86.1 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 217.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 93.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 132.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 1> | 160.5 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 177.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 165.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 66.2 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 211.9 |
InAs (mp-20305) | <1 0 0> | <1 1 1> | 114.7 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 56.2 |
InAs (mp-20305) | <1 1 1> | <1 1 0> | 337.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 33.1 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 177.9 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 217.9 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 80.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 33.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 165.5 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 192.0 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 149.8 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 53.0 |
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 |
---|---|---|---|
SrCdO2 (mp-1018032) | 0.0181 | 0.028 | 3 |
CaAgO2 (mp-997030) | 0.0181 | 0.031 | 3 |
KNaH2 (mp-1007637) | 0.0183 | 0.055 | 3 |
BaCaO2 (mp-1018097) | 0.0185 | 0.199 | 3 |
RbNaH2 (mp-999274) | 0.0183 | 0.105 | 3 |
NiCl (mp-1021674) | 0.0143 | 0.552 | 2 |
UP (mp-2011) | 0.0000 | 0.000 | 2 |
SnSb (mp-10635) | 0.0048 | 0.012 | 2 |
BaO (mp-1342) | 0.0168 | 0.000 | 2 |
CrN (mp-1000440) | 0.0158 | 0.048 | 2 |
Sc (mp-1008681) | 0.0191 | 0.719 | 1 |
Bi (mp-567597) | 0.0143 | 0.050 | 1 |
Fe (mp-568345) | 0.0185 | 0.761 | 1 |
Ba (mp-639747) | 0.0190 | 0.296 | 1 |
Ca (mp-10683) | 0.0191 | 0.400 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: S |
Final Energy/Atom-3.5100 eV |
Corrected Energy-3.5100 eV
-3.5100 eV = -3.5100 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)