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-2.969 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. |
Density5.30 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.668 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 MauguinC2/c [15] |
Hall-C 2yc |
Point Group2/m |
Crystal Systemmonoclinic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 319.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 139.4 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 319.5 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 319.5 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 239.6 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 139.4 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 166.8 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 319.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 209.1 |
BN (mp-984) | <1 0 0> | <0 0 1> | 209.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 139.4 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 140.4 |
Al (mp-134) | <1 1 1> | <0 1 0> | 319.5 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 1> | 166.8 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 69.7 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 139.4 |
TeO2 (mp-2125) | <0 1 1> | <1 0 -1> | 146.0 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 239.6 |
SiC (mp-7631) | <1 0 1> | <0 1 0> | 239.6 |
SiC (mp-7631) | <1 1 0> | <1 0 1> | 166.8 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 319.5 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 209.1 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 0 1> | 166.8 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 209.1 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 -1> | 146.0 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 239.6 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 319.5 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 166.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 278.9 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 166.8 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 239.6 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 166.8 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 278.9 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 278.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 278.9 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 166.8 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 69.7 |
KP(HO2)2 (mp-23959) | <1 1 0> | <0 0 1> | 139.4 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 139.4 |
LaF3 (mp-905) | <1 1 0> | <0 0 1> | 278.9 |
PbS (mp-21276) | <1 0 0> | <0 1 0> | 319.5 |
InP (mp-20351) | <1 0 0> | <0 1 0> | 319.5 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 278.9 |
PbSe (mp-2201) | <1 1 0> | <1 0 1> | 166.8 |
BaTiO3 (mp-5986) | <1 0 0> | <0 1 0> | 319.5 |
BaTiO3 (mp-5986) | <1 1 0> | <0 1 1> | 212.0 |
NdGaO3 (mp-3196) | <0 0 1> | <0 1 1> | 212.0 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 209.1 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 209.1 |
SiC (mp-11714) | <0 0 1> | <0 1 0> | 239.6 |
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 |
---|---|---|---|
Na2RuO3 (mp-37255) | 0.2135 | 0.000 | 3 |
Na2NiO3 (mp-777434) | 0.1900 | 0.046 | 3 |
Na2IrO3 (mp-754844) | 0.1972 | 0.000 | 3 |
Na2NiO3 (mp-849359) | 0.1802 | 0.046 | 3 |
Na2RuO3 (mp-556058) | 0.1929 | 0.001 | 3 |
Na5Li4Ti5O14 (mp-775424) | 0.4974 | 0.017 | 4 |
Li7Si2(NiO4)3 (mp-761346) | 0.5213 | 0.064 | 4 |
Li7Mn3(SiO6)2 (mp-767011) | 0.4882 | 0.188 | 4 |
Li7Ti3(SiO6)2 (mp-766202) | 0.5487 | 0.075 | 4 |
Li3Y(NiO3)2 (mp-776649) | 0.5543 | 0.077 | 4 |
FeO (mp-849689) | 0.7373 | 0.104 | 2 |
NaTe3 (mp-28478) | 0.7275 | 0.000 | 2 |
SnP3 (mp-7541) | 0.7279 | 0.013 | 2 |
Te2Au (mp-571547) | 0.5675 | 0.010 | 2 |
BaO (mp-776658) | 0.6688 | 0.019 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.6841 | 0.139 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Na_pv Th O |
Final Energy/Atom-6.7145 eV |
Corrected Energy-169.3922 eV
Uncorrected energy = -161.1482 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Corrected energy = -169.3922 eV
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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)