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 OrderingUnknown |
Formation Energy / Atom-2.407 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. |
Density3.66 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.074 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 |
sign indicates spin ↑ ↓
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] |
---|---|---|---|
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 194.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 137.8 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 137.8 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 194.9 |
Al (mp-134) | <1 0 0> | <1 1 0> | 194.9 |
Al (mp-134) | <1 1 0> | <1 0 0> | 137.8 |
TeO2 (mp-2125) | <0 0 1> | <1 1 0> | 194.9 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 137.8 |
Au (mp-81) | <1 0 0> | <1 0 0> | 137.8 |
Au (mp-81) | <1 1 0> | <1 1 0> | 194.9 |
NaCl (mp-22862) | <1 0 0> | <1 1 0> | 194.9 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 137.8 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 0> | 137.8 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 1 0> | 194.9 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 137.8 |
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 |
---|---|---|---|
Na5Nd(WO4)4 (mp-19461) | 0.1200 | 0.001 | 4 |
Na5Gd(MoO4)4 (mp-645183) | 0.1337 | 0.000 | 4 |
Na5La(WO4)4 (mp-558234) | 0.1158 | 0.002 | 4 |
Na5Y(MoO4)4 (mp-19497) | 0.1537 | 0.000 | 4 |
TbNa5(MoO4)4 (mp-19469) | 0.1527 | 0.000 | 4 |
LaTcN3 (mp-989619) | 0.7305 | 0.000 | 3 |
LaCrN3 (mp-989612) | 0.6780 | 0.000 | 3 |
Ca3Si2O7 (mp-585516) | 0.6775 | 0.002 | 3 |
SrMgCu(PO4)2 (mvc-2684) | 0.6869 | 0.039 | 5 |
SrCaCu(PO4)2 (mvc-2806) | 0.6527 | 0.041 | 5 |
SrCaCr(PO4)2 (mvc-3018) | 0.6258 | 0.015 | 5 |
BaSr2Mn2(Si2O7)2 (mp-19122) | 0.7162 | 0.001 | 5 |
CaScAlSiO6 (mp-39167) | 0.6648 | 0.000 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points12 |
U ValuesMo: 4.38 eV |
PseudopotentialsVASP PAW: O Na_pv Mo_pv La |
Final Energy/Atom-6.5819 eV |
Corrected Energy-392.9824 eV
-392.9824 eV = -342.2611 eV (uncorrected energy) - 28.2480 eV (MP Advanced Correction) - 22.4733 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)