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-0.268 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density8.86 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 284.3 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 245.7 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 290.4 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 236.9 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 31.6 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 44.7 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 156.4 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 300.9 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 89.3 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 218.8 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 109.4 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 189.5 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 312.7 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 31.6 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 44.7 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 157.9 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 284.3 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 79.0 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 191.5 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 111.7 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 252.7 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 79.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 63.2 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 27.4 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 79.0 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 191.5 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 44.7 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 284.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 15.8 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 27.4 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 201.0 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 178.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 31.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 44.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 1> | 54.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 44.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 54.7 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 109.4 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 205.3 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 22.3 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 27.4 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 31.6 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 236.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 22.3 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 205.3 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 178.7 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 201.0 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 156.4 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 201.0 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 15.8 |
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 |
TiFeCoSi (mp-998971) | 0.0000 | 0.027 | 4 |
TiFeCoAs (mp-998974) | 0.0000 | 0.134 | 4 |
LiMgSbPd (mp-10179) | 0.0000 | 0.066 | 4 |
Cs3Bi (mp-635413) | 0.0000 | 0.000 | 2 |
Rb3Sb (mp-33018) | 0.0000 | 0.030 | 2 |
NaTm3 (mp-976863) | 0.0000 | 0.326 | 2 |
ScTc3 (mp-867262) | 0.0000 | 0.000 | 2 |
Sb3Mo (mp-973203) | 0.0000 | 0.613 | 2 |
YbLuPd2 (mp-981314) | 0.0000 | 0.008 | 3 |
Ca2MgTl (mp-861645) | 0.0000 | 0.000 | 3 |
Tm2MnOs (mp-865451) | 0.0000 | 0.000 | 3 |
Mn2AlRe (mp-864989) | 0.0000 | 0.000 | 3 |
YbHfRh2 (mp-865759) | 0.0000 | 0.000 | 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-points20 |
U Values-- |
PseudopotentialsVASP PAW: Ac Ag |
Final Energy/Atom-3.7371 eV |
Corrected Energy-7.4742 eV
-7.4742 eV = -7.4742 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)