Final Magnetic Moment1.000 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-0.886 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.021 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. |
Density2.17 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNaO2 |
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 MauguinPa3 [205] |
Hall-P 2ac 2ab 3 |
Point Groupm3 |
Crystal Systemcubic |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 152.5 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 213.5 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 152.5 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 129.4 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 152.5 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 215.7 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 215.7 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 30.5 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 43.1 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 52.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 274.5 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 152.5 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 172.5 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 211.3 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 91.5 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 244.0 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 335.5 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 86.3 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 302.0 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 158.5 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 215.7 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 244.0 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 172.5 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 211.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 129.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 43.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 213.5 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 1> | 317.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 61.0 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 152.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 274.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 152.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 258.8 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 302.0 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 302.0 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 215.7 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 258.8 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 152.5 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 258.8 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 211.3 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 335.5 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 211.3 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 274.5 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 152.5 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 258.8 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 211.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 52.8 |
BN (mp-984) | <1 0 0> | <1 1 0> | 172.5 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 1> | 211.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 0> | 302.0 |
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 |
---|---|---|---|
Mg3H4O5 (mp-30245) | 0.4044 | 0.014 | 3 |
Mg5H8O9 (mp-697921) | 0.4253 | 0.000 | 3 |
Mg2H2O3 (mp-30244) | 0.4512 | 0.020 | 3 |
Mg(HO)2 (mp-30247) | 0.4618 | 0.000 | 3 |
Co(HO)2 (mp-25489) | 0.4895 | 0.037 | 3 |
Na2Hf(HO)6 (mp-643896) | 0.6753 | 0.018 | 4 |
KO2 (mp-998916) | 0.1416 | 0.046 | 2 |
CaC2 (mp-684668) | 0.2383 | 0.065 | 2 |
ThC2 (mp-10720) | 0.0685 | 0.389 | 2 |
CrN2 (mp-1014993) | 0.2334 | 0.289 | 2 |
CdO2 (mp-2310) | 0.1895 | 0.061 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv O |
Final Energy/Atom-4.5251 eV |
Corrected Energy-55.4687 eV
-55.4687 eV = -54.3009 eV (uncorrected energy) - 1.1678 eV (MP Anion Correction)
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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)