Final Magnetic Moment0.004 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-2.174 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. |
Density4.80 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 ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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] |
---|---|---|---|
Mg (mp-153) | <0 0 1> | <1 1 1> | 183.7 |
LaF3 (mp-905) | <0 0 1> | <1 1 1> | 183.7 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 150.0 |
PbS (mp-21276) | <1 1 1> | <1 1 1> | 183.7 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 150.0 |
InP (mp-20351) | <1 1 1> | <1 1 1> | 183.7 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 212.1 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 0 0> | 106.1 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 1 0> | 150.0 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <1 1 1> | 183.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 212.1 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 183.7 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 106.1 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 183.7 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 212.1 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 0> | 150.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 183.7 |
Al (mp-134) | <1 0 0> | <1 0 0> | 212.1 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 212.1 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cd2Os2O7 (mp-5950) | 0.0315 | 0.000 | 3 |
Cd2Ru2O7 (mp-505552) | 0.0242 | 0.000 | 3 |
Ca2Nb2O7 (mp-4155) | 0.0238 | 0.041 | 3 |
Nb2Cd2O7 (mp-5472) | 0.0223 | 0.010 | 3 |
Ca2Ta2O7 (mp-14026) | 0.0474 | 0.001 | 3 |
Mn2Hg2SF6 (mp-600275) | 0.2346 | 0.465 | 4 |
Cu2Hg2SF6 (mp-6820) | 0.0055 | 0.000 | 4 |
Zn2Hg2OF6 (mp-17972) | 0.2441 | 0.000 | 4 |
Ni2Hg2OF6 (mp-540834) | 0.1538 | 0.000 | 4 |
Ni2Hg2SF6 (mp-559259) | 0.0243 | 0.028 | 4 |
NaCaNb2O6F (mp-42255) | 0.2281 | 0.005 | 5 |
LiCaTa2O6F (mp-39511) | 0.1491 | 0.030 | 5 |
Ca2Nd2Nb3FeO14 (mvc-16570) | 0.2912 | 0.111 | 5 |
EuTi2CdO6F (mp-684730) | 0.3177 | 0.099 | 5 |
Ca2Nd2Nb3FeO14 (mp-40206) | 0.2486 | 0.111 | 5 |
NaYbTiNbO6F (mp-684861) | 0.3806 | 0.065 | 6 |
NaPrTiNbO6F (mp-42897) | 0.4697 | 0.035 | 6 |
NaEuTiNbO6F (mp-43048) | 0.3565 | 0.021 | 6 |
NaCeTiNbO6F (mp-43055) | 0.4542 | 0.039 | 6 |
NaNdTiNbO6F (mp-43134) | 0.4668 | 0.038 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Ru_pv O |
Final Energy/Atom-6.9254 eV |
Corrected Energy-161.9765 eV
Uncorrected energy = -152.3585 eV
Composition-based energy adjustment (-0.687 eV/atom x 14.0 atoms) = -9.6180 eV
Corrected energy = -161.9765 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)