Final Magnetic Moment12.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-3.539 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. |
Density6.26 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinFd3m [227] |
HallF 4d 2 3 1d |
Point Groupm3m |
Crystal Systemcubic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 0> | 234.5 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 117.3 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 165.8 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 165.8 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 165.8 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 165.8 |
BN (mp-984) | <0 0 1> | <1 0 0> | 234.5 |
SiC (mp-7631) | <0 0 1> | <1 1 0> | 165.8 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 234.5 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 165.8 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 117.3 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 165.8 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 165.8 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 234.5 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 117.3 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 165.8 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 234.5 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 234.5 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 165.8 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 165.8 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 165.8 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 117.3 |
SiC (mp-11714) | <0 0 1> | <1 1 0> | 165.8 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 0> | 234.5 |
Si (mp-149) | <1 0 0> | <1 0 0> | 117.3 |
Si (mp-149) | <1 1 0> | <1 1 0> | 165.8 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 165.8 |
ZrO2 (mp-2858) | <0 0 1> | <1 1 0> | 165.8 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 117.3 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 165.8 |
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 |
---|---|---|---|
Y2Fe2O7 (mvc-3489) | 0.0627 | 0.000 | 3 |
Gd2Mo2O7 (mp-642754) | 0.0866 | 0.288 | 3 |
Sc2Ge2O7 (mp-757450) | 0.0620 | 0.015 | 3 |
Lu2Mn2O7 (mp-19153) | 0.0545 | 0.000 | 3 |
Lu2V2O7 (mp-25127) | 0.0183 | 0.001 | 3 |
Mn2Hg2SF6 (mp-600275) | 0.3609 | 0.465 | 4 |
Zn2Hg2OF6 (mp-17972) | 0.3529 | 0.000 | 4 |
Mn2Hg2SF6 (mp-556900) | 0.3454 | 0.465 | 4 |
Ni2Hg2OF6 (mp-540834) | 0.4309 | 0.000 | 4 |
Ca2Ta2O6F (mp-14560) | 0.0903 | 0.076 | 4 |
GdTi2CdO6F (mp-695048) | 0.3786 | 0.142 | 5 |
YTi2CdO6F (mp-686765) | 0.4448 | 0.142 | 5 |
YbTi2CdO6F (mp-677010) | 0.3443 | 0.121 | 5 |
NdTi2CdO6F (mp-677732) | 0.3754 | 0.159 | 5 |
EuTi2CdO6F (mp-684730) | 0.3575 | 0.099 | 5 |
NaYbTiNbO6F (mp-684861) | 0.5941 | 0.065 | 6 |
NaPrTiNbO6F (mp-42897) | 0.6394 | 0.035 | 6 |
NaEuTiNbO6F (mp-43048) | 0.5558 | 0.021 | 6 |
NaCeTiNbO6F (mp-43055) | 0.6164 | 0.039 | 6 |
NaNdTiNbO6F (mp-43134) | 0.6392 | 0.038 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Eu Zr_sv O |
Final Energy/Atom-9.6660 eV |
Corrected Energy-222.2711 eV
Uncorrected energy = -212.6531 eV
Composition-based energy adjustment (-0.687 eV/atom x 14.0 atoms) = -9.6180 eV
Corrected energy = -222.2711 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)