Final Magnetic Moment48.001 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-2.890 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.001 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. |
Density3.32 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCoF2 + NaCrF4 + Na3CrF6 |
Band Gap2.763 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 |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 94.8 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 284.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 284.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 284.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 284.3 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 284.3 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 284.3 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 94.8 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 184.8 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 94.8 |
LaF3 (mp-905) | <1 0 1> | <0 0 1> | 284.3 |
LaF3 (mp-905) | <1 1 0> | <0 0 1> | 94.8 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 284.3 |
C (mp-48) | <0 0 1> | <0 0 1> | 94.8 |
ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | 284.3 |
YAlO3 (mp-3792) | <1 0 0> | <0 0 1> | 284.3 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 284.3 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 189.5 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 284.3 |
Cu (mp-30) | <1 1 0> | <1 0 0> | 184.8 |
LiAlO2 (mp-3427) | <1 1 0> | <0 0 1> | 94.8 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 284.3 |
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 |
---|---|---|---|
Na2FeNiF7 (mp-566483) | 0.2733 | 0.000 | 4 |
Na2CrFeF7 (mp-699648) | 0.1399 | 0.007 | 4 |
Na2ZnGaF7 (mp-15547) | 0.1421 | 0.000 | 4 |
Na2FeCoF7 (mp-573058) | 0.0591 | 0.006 | 4 |
Na2ZnFeF7 (mp-560220) | 0.1678 | 0.000 | 4 |
Cd2Sb2O7 (mp-16281) | 0.3076 | 0.000 | 3 |
Ca2Sb2O7 (mp-16280) | 0.3032 | 0.000 | 3 |
Na2Te2O7 (mp-20254) | 0.3921 | 0.000 | 3 |
Sr2Sb2O7 (mp-4103) | 0.3253 | 0.000 | 3 |
Ba2Sb2O7 (mp-752404) | 0.3988 | 0.038 | 3 |
YTi2CdO6F (mp-686765) | 0.5689 | 0.141 | 5 |
NdTiCdSbO7 (mp-39419) | 0.5636 | 0.000 | 5 |
NaDy3Ti2(SbO7)2 (mp-40478) | 0.5280 | 0.000 | 5 |
NaGd3Ti2(SbO7)2 (mp-40451) | 0.5828 | 0.000 | 5 |
KCaNb2O6F (mp-682067) | 0.5822 | 0.010 | 5 |
NaNdTiNbO6F (mp-43134) | 0.4577 | 0.036 | 6 |
NaGdTiNbO6F (mp-42981) | 0.4251 | 0.047 | 6 |
NaPrTiNbO6F (mp-42897) | 0.4520 | 0.034 | 6 |
NaYTiNbO6F (mp-42599) | 0.4265 | 0.053 | 6 |
NaCeTiNbO6F (mp-43055) | 0.4601 | 0.028 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points10 |
U ValuesCo: 3.32 eVCr: 3.7 eV |
PseudopotentialsVASP PAW: Na_pv Cr_pv Co F |
Final Energy/Atom-5.2020 eV |
Corrected Energy-488.8745 eV
-488.8745 eV = -457.7785 eV (uncorrected energy) - 31.0960 eV (MP Advanced 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)