Final Magnetic Moment0.000 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 / Atom-2.338 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.262 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. |
Density4.07 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSbF5 |
Band Gap1.819 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 MauguinCmcm [63] |
Hall-C 2c 2 |
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) | <1 0 0> | <0 1 0> | 282.6 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 219.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 292.0 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 106.5 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 282.6 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 282.6 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 282.6 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 282.6 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 282.6 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 125.1 |
Al (mp-134) | <1 0 0> | <0 1 1> | 208.8 |
Al (mp-134) | <1 1 0> | <1 1 0> | 205.9 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 219.8 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 282.6 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 282.6 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 94.2 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 102.9 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 282.6 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 345.4 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 219.8 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 282.6 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 333.7 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 0> | 345.4 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 208.8 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 282.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 125.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 1> | 261.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 125.1 |
CdTe (mp-406) | <1 0 0> | <0 1 0> | 314.0 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 219.8 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 157.0 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 125.1 |
TeO2 (mp-2125) | <0 1 0> | <1 1 0> | 205.9 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 205.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 208.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 205.9 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 251.2 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 333.7 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 292.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 166.9 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 261.1 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 250.3 |
LiTaO3 (mp-3666) | <1 1 0> | <0 1 1> | 261.1 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 251.2 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 219.8 |
Fe3O4 (mp-19306) | <1 0 0> | <0 1 0> | 219.8 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 102.9 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 219.8 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 102.9 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 250.3 |
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Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sb F |
Final Energy/Atom-4.2095 eV |
Corrected Energy-50.5144 eV
-50.5144 eV = -50.5144 eV (uncorrected energy)
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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)