Final Magnetic Moment1.139 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-1.237 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.230 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. |
Density2.86 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCeO2 + K2Ce(NO3)6 + KNO3 + N2O + Fe2O3 |
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 MauguinPn3 [201] |
HallP 2 2 3 1n |
Point Groupm3 |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
TePb (mp-19717) | <1 0 0> | <1 0 0> | 220.7 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 220.7 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 1> | 191.1 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 220.7 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 156.0 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 110.3 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 156.0 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <1 1 1> | 191.1 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 220.7 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 220.7 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 110.3 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 156.0 |
PbS (mp-21276) | <1 1 1> | <1 1 1> | 191.1 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 110.3 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 156.0 |
Ni (mp-23) | <1 1 1> | <1 1 1> | 191.1 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 220.7 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 110.3 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 0 0> | 110.3 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 1 0> | 156.0 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <1 1 1> | 191.1 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 0> | 110.3 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 156.0 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 110.3 |
TiO2 (mp-390) | <1 0 1> | <1 1 0> | 156.0 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 110.3 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 220.7 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 110.3 |
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 |
---|---|---|---|
K3Co(NO2)6 (mp-24871) | 0.2293 | 0.049 | 4 |
Na3Co(NO2)6 (mp-19310) | 0.7390 | 0.064 | 4 |
K5YNi2(NO2)12 (mp-687239) | 0.1526 | 0.170 | 5 |
K5CeNi2(NO2)12 (mp-704967) | 0.1476 | 0.174 | 5 |
K5CeCo2(NO2)12 (mp-704908) | 0.0901 | 0.187 | 5 |
K5YCo2(NO2)12 (mp-687247) | 0.0638 | 0.177 | 5 |
K5CeCu2(NO2)12 (mp-683928) | 0.1487 | 0.182 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: K_sv Ce Fe_pv N O |
Final Energy/Atom-6.2431 eV |
Corrected Energy-594.0382 eV
-594.0382 eV = -549.3963 eV (uncorrected energy) - 33.7099 eV (MP Anion Correction) - 10.9320 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)