Final Magnetic Moment0.001 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 / Atom0.268 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.268 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. |
Density10.46 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToU + Mg |
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 MauguinPmma [51] |
Hall-P 2a 2a |
Point Groupmmm |
Crystal Systemorthorhombic |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 26.9 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 215.0 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 309.0 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 1> | 241.4 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 1> | 130.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 174.7 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 137.7 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 107.5 |
SiO2 (mp-6930) | <1 1 0> | <1 1 1> | 147.8 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 201.5 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 329.2 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 175.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 26.9 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 121.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 174.7 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 137.7 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 172.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 161.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 1> | 43.9 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 53.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 43.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 53.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 1> | 241.4 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 208.2 |
CeO2 (mp-20194) | <1 0 0> | <1 1 1> | 147.8 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 43.9 |
CeO2 (mp-20194) | <1 1 1> | <1 0 1> | 261.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 161.2 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 97.9 |
GaAs (mp-2534) | <1 1 1> | <0 1 1> | 285.3 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 156.2 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 267.6 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 329.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 161.2 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 97.9 |
ZnSe (mp-1190) | <1 1 1> | <0 1 1> | 285.3 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 118.9 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 175.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 80.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 65.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 26.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 26.9 |
GaN (mp-804) | <1 0 0> | <1 1 1> | 147.8 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 137.7 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 87.8 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 120.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 147.8 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 174.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 94.0 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 110.9 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
U (mp-44) | 0.4753 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv U |
Final Energy/Atom-6.1759 eV |
Corrected Energy-24.7036 eV
-24.7036 eV = -24.7036 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)