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-2.158 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. |
Density3.85 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.388 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 MauguinI41/a [88] |
HallI 4bw 1bw |
Point Group4/m |
Crystal Systemtetragonal |
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] |
---|---|---|---|
AlN (mp-661) | <1 1 0> | <1 0 0> | 244.2 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 244.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 172.7 |
BN (mp-984) | <1 0 0> | <1 1 0> | 172.7 |
BN (mp-984) | <1 0 1> | <1 0 0> | 122.1 |
SiC (mp-7631) | <1 1 0> | <1 0 0> | 244.2 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 122.1 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 122.1 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 172.7 |
NdGaO3 (mp-3196) | <1 0 0> | <1 1 0> | 172.7 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 122.1 |
C (mp-48) | <1 0 0> | <1 1 0> | 172.7 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 244.2 |
YAlO3 (mp-3792) | <1 0 0> | <1 0 0> | 122.1 |
YAlO3 (mp-3792) | <1 1 0> | <1 1 0> | 172.7 |
SiC (mp-8062) | <1 1 0> | <1 0 0> | 244.2 |
TiO2 (mp-390) | <0 0 1> | <1 1 0> | 172.7 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 122.1 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 172.7 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 244.2 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 122.1 |
CaF2 (mp-2741) | <1 1 0> | <1 1 0> | 172.7 |
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 |
---|---|---|---|
VCoO4 (mp-771556) | 0.6095 | 0.131 | 3 |
VCrO4 (mp-763634) | 0.6829 | 0.065 | 3 |
Na4Ge9O20 (mp-3153) | 0.5384 | 0.000 | 3 |
Ni(GeO3)2 (mvc-8391) | 0.6555 | 0.285 | 3 |
CdGe2O5 (mp-7762) | 0.6668 | 0.013 | 3 |
NaGeSbO5 (mp-8341) | 0.6618 | 0.033 | 4 |
Al2Si2Pb2O9 (mp-561246) | 0.5555 | 0.014 | 4 |
Li2Mn2P2O9 (mp-762720) | 0.6324 | 0.076 | 4 |
NaAlAs2O7 (mp-560921) | 0.5319 | 0.000 | 4 |
MgBiSbO5 (mvc-8730) | 0.6597 | 0.115 | 4 |
FeO2 (mvc-11999) | 0.6874 | 0.720 | 2 |
CrO2 (mvc-11581) | 0.6749 | 0.351 | 2 |
NiO2 (mvc-6939) | 0.7252 | 0.591 | 2 |
CoO2 (mvc-6933) | 0.7327 | 0.324 | 2 |
VO2 (mvc-6918) | 0.7046 | 0.095 | 2 |
K3LiMn4(MoO4)6 (mp-743574) | 0.5785 | 0.000 | 5 |
LiCrPO4F (mp-770575) | 0.6571 | 0.069 | 5 |
NaAlAsO4F (mp-14395) | 0.6521 | 0.000 | 5 |
K2LiTi2(AsO5)2 (mp-772826) | 0.6348 | 0.107 | 5 |
Li3Cr4P2O8F9 (mp-762697) | 0.6765 | 0.193 | 5 |
Ca6TiAl5Si6(O5F)5 (mp-695616) | 0.6979 | 0.026 | 6 |
NaCa4TaTi4(SiO5)5 (mp-694049) | 0.6918 | 0.002 | 6 |
Ca6Ti5AlSi6O29F (mp-693358) | 0.6924 | 0.008 | 6 |
Ca2TiAlSi2O9F (mp-695698) | 0.6874 | 0.017 | 6 |
Ca3TiAl2Si3O13F2 (mp-43114) | 0.6789 | 0.021 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Ge_d O |
Final Energy/Atom-6.1255 eV |
Corrected Energy-432.3735 eV
-432.3735 eV = -404.2819 eV (uncorrected energy) - 28.0916 eV (MP Anion 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)