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 OrderingNM |
Formation Energy / Atom-3.042 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. |
Density7.74 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.926 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 MauguinFd3m [227] |
HallF 4d 2 3 1d |
Point Groupm3m |
Crystal Systemcubic |
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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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
TePb (mp-19717) | <1 0 0> | <1 0 0> | 220.4 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 1> | 190.9 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 220.4 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 155.8 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 155.8 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 220.4 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 110.2 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 155.8 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <1 1 1> | 190.9 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 220.4 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 220.4 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 110.2 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 110.2 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 155.8 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 0 0> | 110.2 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <1 1 1> | 190.9 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 0> | 110.2 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 155.8 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 110.2 |
TiO2 (mp-390) | <1 0 1> | <1 1 0> | 155.8 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 110.2 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 110.2 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 155.8 |
PbS (mp-21276) | <1 1 1> | <1 1 1> | 190.9 |
Ni (mp-23) | <1 1 1> | <1 1 1> | 190.9 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 220.4 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 110.2 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 1 0> | 155.8 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 220.4 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 220.4 |
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 |
---|---|---|---|
Er2Tc2O7 (mp-557806) | 0.0232 | 0.118 | 3 |
Ho2Hf2O7 (mp-554082) | 0.0171 | 0.014 | 3 |
Er2Hf2O7 (mp-557890) | 0.0122 | 0.027 | 3 |
Lu2Ru2O7 (mp-557903) | 0.0220 | 0.052 | 3 |
Y2Sn2O7 (mp-3370) | 0.0195 | 0.000 | 3 |
Mn2Hg2SF6 (mp-600275) | 0.4835 | 0.465 | 4 |
Zn2Hg2OF6 (mp-17972) | 0.4755 | 0.000 | 4 |
Mn2Hg2SF6 (mp-556900) | 0.4680 | 0.465 | 4 |
Ni2Hg2OF6 (mp-540834) | 0.5523 | 0.000 | 4 |
Ca2Ta2O6F (mp-14560) | 0.1621 | 0.076 | 4 |
GdTi2CdO6F (mp-695048) | 0.4662 | 0.142 | 5 |
YTi2CdO6F (mp-686765) | 0.5090 | 0.142 | 5 |
YbTi2CdO6F (mp-677010) | 0.4569 | 0.121 | 5 |
NdTi2CdO6F (mp-677732) | 0.4777 | 0.159 | 5 |
EuTi2CdO6F (mp-684730) | 0.4731 | 0.099 | 5 |
NaYbTiNbO6F (mp-684861) | 0.7026 | 0.065 | 6 |
NaPrTiNbO6F (mp-42897) | 0.7458 | 0.035 | 6 |
NaEuTiNbO6F (mp-43048) | 0.6706 | 0.021 | 6 |
NaCeTiNbO6F (mp-43055) | 0.7239 | 0.039 | 6 |
NaNdTiNbO6F (mp-43134) | 0.7459 | 0.038 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Dy_3 Sn_d O |
Final Energy/Atom-7.3075 eV |
Corrected Energy-170.3831 eV
Uncorrected energy = -160.7651 eV
Composition-based energy adjustment (-0.687 eV/atom x 14.0 atoms) = -9.6180 eV
Corrected energy = -170.3831 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)