Final Magnetic Moment3.994 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-2.334 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. |
Density4.16 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNa2Mo2O7 + PuO2 |
Band Gap0.159 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 MauguinI41/a [88] |
HallI 4bw 1bw |
Point Group4/m |
Crystal Systemtetragonal |
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] |
---|---|---|---|
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 129.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 188.4 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 188.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 136.8 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 259.2 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 188.4 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 188.4 |
Al (mp-134) | <1 0 0> | <0 0 1> | 129.6 |
CdTe (mp-406) | <1 1 0> | <1 0 1> | 188.4 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 129.6 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 129.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 129.6 |
TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 136.8 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 136.8 |
TeO2 (mp-2125) | <1 1 0> | <1 1 0> | 193.4 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 188.4 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 129.6 |
Al (mp-134) | <1 1 0> | <1 0 0> | 136.8 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 129.6 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 1> | 188.4 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 129.6 |
InSb (mp-20012) | <1 1 0> | <1 0 1> | 188.4 |
BaTiO3 (mp-5986) | <0 0 1> | <1 1 0> | 193.4 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 259.2 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 129.6 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 136.8 |
ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | 259.2 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 129.6 |
MgAl2O4 (mp-3536) | <1 0 0> | <0 0 1> | 129.6 |
SrTiO3 (mp-4651) | <1 1 0> | <0 0 1> | 129.6 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 259.2 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 0 1> | 188.4 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 136.8 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 1> | 188.4 |
Ge (mp-32) | <1 1 0> | <1 0 1> | 188.4 |
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 |
---|---|---|---|
NdNbO4 (mp-3901) | 0.7145 | 0.000 | 3 |
Dy4(SiS4)3 (mp-10771) | 0.6382 | 0.002 | 3 |
SmNbO4 (mp-14152) | 0.7357 | 0.000 | 3 |
Tb4(SiS4)3 (mp-16402) | 0.6365 | 0.000 | 3 |
LaNbO4 (mp-542724) | 0.7410 | 0.001 | 3 |
Na4U(MoO4)4 (mp-567160) | 0.2596 | 0.053 | 4 |
Na4Th(MoO4)4 (mp-565609) | 0.3401 | 0.000 | 4 |
Na4Zr(MoO4)4 (mp-565683) | 0.2455 | 0.004 | 4 |
Na5Y(WO4)4 (mp-18944) | 0.5046 | 0.006 | 4 |
Na5Tb(WO4)4 (mp-19463) | 0.5096 | 0.015 | 4 |
Ca2YAs(WO6)2 (mp-562728) | 0.4786 | 0.000 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMo: 4.38 eV |
PseudopotentialsVASP PAW: Na_pv Pu Mo_pv O |
Final Energy/Atom-7.0018 eV |
Corrected Energy-397.6886 eV
Uncorrected energy = -350.0886 eV
Composition-based energy adjustment (-0.687 eV/atom x 32.0 atoms) = -21.9840 eV
Composition-based energy adjustment (-3.202 eV/atom x 8.0 atoms) = -25.6160 eV
Corrected energy = -397.6886 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)