Final Magnetic Moment4.877 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom0.883 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.883 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. |
Density1.43 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToK + V |
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) | <1 1 0> | <1 1 0> | 120.2 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 0> | 254.9 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 254.9 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 254.9 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 120.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 169.9 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 240.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 169.9 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 85.0 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 85.0 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 120.2 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 240.3 |
BN (mp-984) | <0 0 1> | <1 1 1> | 147.2 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 85.0 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 120.2 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 254.9 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 0> | 254.9 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 240.3 |
LiTaO3 (mp-3666) | <1 1 1> | <1 0 0> | 254.9 |
LiTaO3 (mp-3666) | <1 1 0> | <1 0 0> | 254.9 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 85.0 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 254.9 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 85.0 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 120.2 |
BaTiO3 (mp-5986) | <0 0 1> | <1 1 0> | 240.3 |
Si (mp-149) | <1 1 1> | <1 0 0> | 254.9 |
YAlO3 (mp-3792) | <0 1 1> | <1 1 0> | 240.3 |
C (mp-48) | <0 0 1> | <1 1 1> | 147.2 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 120.2 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 0> | 254.9 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 169.9 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 240.3 |
MgF2 (mp-1249) | <1 1 1> | <1 1 0> | 120.2 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 169.9 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 169.9 |
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 |
---|---|---|---|
Sr2VW (mp-631384) | 0.0000 | 1.571 | 3 |
Sm2InHg (mp-1005693) | 0.0000 | 0.000 | 3 |
TiSiRu2 (mp-865681) | 0.0000 | 0.000 | 3 |
YbCdPd2 (mp-865744) | 0.0000 | 0.000 | 3 |
Li2SnIr (mp-1001914) | 0.0000 | 0.180 | 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 |
CrFe3 (mp-1018067) | 0.0000 | 0.064 | 2 |
Ti3In (mp-998979) | 0.0000 | 0.095 | 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: K_sv V_pv |
Final Energy/Atom-2.2209 eV |
Corrected Energy-8.8836 eV
-8.8836 eV = -8.8836 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)