Final Magnetic Moment3.000 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 / Atom-2.824 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. |
Density7.04 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.549 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
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] |
---|---|---|---|
AlN (mp-661) | <1 1 1> | <0 0 1> | 204.5 |
GaAs (mp-2534) | <1 0 0> | <1 1 -1> | 67.2 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 46.0 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 229.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 204.5 |
GaN (mp-804) | <1 0 1> | <1 0 -1> | 98.0 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 204.5 |
GaN (mp-804) | <1 1 1> | <1 0 -1> | 147.0 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 171.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 46.0 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 229.8 |
AlN (mp-661) | <1 0 0> | <1 1 -1> | 201.5 |
AlN (mp-661) | <1 0 1> | <1 0 -1> | 196.0 |
InAs (mp-20305) | <1 0 0> | <1 0 -1> | 147.0 |
ZnSe (mp-1190) | <1 0 0> | <1 1 -1> | 67.2 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 46.0 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 229.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 229.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 46.0 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 340.8 |
CeO2 (mp-20194) | <1 0 0> | <1 1 -1> | 268.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 57.2 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 229.8 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 229.8 |
CdS (mp-672) | <1 1 1> | <1 1 -1> | 268.7 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 296.7 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 57.2 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 137.9 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 340.8 |
LiF (mp-1138) | <1 0 0> | <1 1 -1> | 67.2 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 46.0 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 57.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 91.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 -1> | 134.4 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 275.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 225.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 -1> | 196.0 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 306.7 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 183.9 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 238.6 |
YVO4 (mp-19133) | <0 0 1> | <1 1 -1> | 268.7 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 272.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 190.6 |
GaSe (mp-1943) | <0 0 1> | <1 0 -1> | 245.0 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 137.9 |
Ag (mp-124) | <1 1 0> | <1 0 -1> | 49.0 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 238.6 |
BN (mp-984) | <0 0 1> | <1 1 0> | 300.3 |
BN (mp-984) | <1 0 1> | <1 1 -1> | 201.5 |
BN (mp-984) | <1 1 0> | <0 1 1> | 228.9 |
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 |
---|---|---|---|
Ca3ReO6 (mp-9457) | 0.1087 | 0.000 | 3 |
Ca3TeO6 (mp-5279) | 0.1290 | 0.000 | 3 |
Na3FeF6 (mp-560311) | 0.1742 | 0.174 | 3 |
Na3CrF6 (mp-560929) | 0.1146 | 0.055 | 3 |
Na3CrF6 (mp-636757) | 0.1195 | 0.055 | 3 |
NaLa2RuO6 (mp-6389) | 0.0156 | 0.000 | 4 |
NaPr2OsO6 (mp-20009) | 0.0517 | 0.027 | 4 |
NaPr2RuO6 (mp-542512) | 0.0549 | 0.000 | 4 |
NaPr2IrO6 (mp-11913) | 0.0830 | 0.000 | 4 |
NaLa2IrO6 (mp-11914) | 0.0608 | 0.000 | 4 |
FeSb3 (mp-971669) | 0.7166 | 0.000 | 2 |
Pb3O4 (mp-636813) | 0.6329 | 0.038 | 2 |
Al2O3 (mp-642363) | 0.7420 | 0.280 | 2 |
Te2Ir (mp-1551) | 0.7390 | 0.006 | 2 |
CoSb3 (mp-1317) | 0.7243 | 0.000 | 2 |
CaLaMnMoO6 (mp-705412) | 0.3079 | 0.056 | 5 |
LiLaNdSbO6 (mp-776091) | 0.3174 | 0.006 | 5 |
CaLaFeBiO6 (mvc-8967) | 0.2864 | 0.057 | 5 |
CaLaTaFeO6 (mvc-9005) | 0.3141 | 0.000 | 5 |
CaLaCrBiO6 (mvc-9978) | 0.2449 | 0.198 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv La Os_pv O |
Final Energy/Atom-7.6124 eV |
Corrected Energy-160.4924 eV
Uncorrected energy = -152.2484 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Corrected energy = -160.4924 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)