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-1.414 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.036 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. |
Density2.02 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNa2O |
Band Gap1.034 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 MauguinPnnm [58] |
Hall-P 2 2n |
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%)
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) | <1 0 1> | <0 1 0> | 299.0 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 248.6 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 99.7 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 139.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 94.3 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 27.6 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 34.1 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 192.1 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 170.3 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 59.8 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 137.2 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 238.4 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 82.9 |
GaAs (mp-2534) | <1 1 1> | <1 1 0> | 238.4 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 238.4 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 170.3 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 56.6 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 179.4 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 33.4 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 136.2 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 204.4 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 27.6 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 282.8 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 138.1 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 159.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 132.0 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 167.2 |
KCl (mp-23193) | <1 1 0> | <1 1 1> | 116.8 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 282.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 159.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 169.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 199.3 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 159.5 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 279.1 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 238.4 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 159.5 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 318.9 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 137.2 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 238.4 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 238.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 137.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 238.4 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 311.5 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 79.7 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 320.6 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 150.8 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 207.4 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 159.5 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 137.2 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 221.0 |
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 |
---|---|---|---|
SbRhO4 (mp-675025) | 0.2951 | 0.031 | 3 |
Mn2O3F (mp-780038) | 0.3225 | 0.081 | 3 |
Cr(SbO3)2 (mp-769853) | 0.3064 | 0.063 | 3 |
CrIrO4 (mp-769670) | 0.3062 | 0.000 | 3 |
Hg(BiO3)2 (mp-755853) | 0.3169 | 0.013 | 3 |
LiV3(OF3)2 (mp-868491) | 0.3366 | 0.000 | 4 |
AlSb(WO4)2 (mvc-665) | 0.3046 | 0.181 | 4 |
AlV(WO4)2 (mvc-704) | 0.3248 | 0.014 | 4 |
AlFe(WO4)2 (mvc-836) | 0.3297 | 0.266 | 4 |
TaAl(WO4)2 (mvc-640) | 0.3109 | 0.088 | 4 |
K2O (mp-998915) | 0.0636 | 0.030 | 2 |
ZrO2 (mp-775980) | 0.2788 | 0.051 | 2 |
SnO2 (mp-555487) | 0.2370 | 0.012 | 2 |
NdO2 (mp-754317) | 0.1337 | 0.298 | 2 |
BiO2 (mvc-6615) | 0.2483 | 0.021 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv O |
Final Energy/Atom-3.7041 eV |
Corrected Energy-23.6290 eV
-23.6290 eV = -22.2244 eV (uncorrected energy) - 1.4046 eV (MP Anion Correction)
|
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)