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-2.367 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. |
Density3.34 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.812 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 MauguinP63/m [176] |
Hall-P 6c |
Point Group6/m |
Crystal Systemhexagonal |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 76.5 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 234.4 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 229.4 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 76.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 266.5 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 229.4 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 88.8 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 76.5 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 266.5 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 305.8 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 305.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 76.5 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 88.8 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 76.5 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 305.8 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 305.8 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 305.8 |
TiO2 (mp-2657) | <1 0 1> | <1 1 0> | 153.8 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 177.6 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 305.8 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 177.6 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 266.5 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 88.8 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 305.8 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 305.8 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 76.5 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 152.9 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 266.5 |
C (mp-48) | <1 0 0> | <1 0 0> | 266.5 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 229.4 |
ZrO2 (mp-2858) | <1 1 -1> | <1 0 1> | 234.4 |
C (mp-48) | <1 0 1> | <0 0 1> | 305.8 |
ZrO2 (mp-2858) | <1 0 1> | <1 1 1> | 171.8 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 229.4 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 88.8 |
MgF2 (mp-1249) | <1 0 0> | <1 0 1> | 117.2 |
MgF2 (mp-1249) | <1 0 1> | <1 0 0> | 266.5 |
MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 305.8 |
TiO2 (mp-390) | <1 1 0> | <1 1 0> | 153.8 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 177.6 |
Ge (mp-32) | <1 1 1> | <0 0 1> | 229.4 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 152.9 |
Al2O3 (mp-1143) | <1 0 1> | <1 0 0> | 266.5 |
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 |
---|---|---|---|
Fe(CO3)2 (mp-769642) | 0.7320 | 0.068 | 3 |
Co(NO3)2 (mp-542071) | 0.6752 | 0.000 | 3 |
Mg(NO3)2 (mp-1020058) | 0.6720 | 0.000 | 3 |
Pt(NO3)2 (mp-1079006) | 0.6671 | 0.259 | 3 |
LiV2(CO3)4 (mp-763717) | 0.6692 | 0.049 | 4 |
Li2V3(CO3)6 (mp-763569) | 0.6988 | 0.052 | 4 |
Li2Cr3(CO3)6 (mp-763398) | 0.7060 | 0.159 | 4 |
SbC(Cl2O)2 (mp-558165) | 0.5738 | 0.089 | 4 |
ZnH2(CO2)2 (mp-557581) | 0.7237 | 0.119 | 4 |
Ba2CoC2(O3F)2 (mp-635331) | 0.6511 | 0.077 | 5 |
KAlH2CO5 (mp-644285) | 0.7472 | 0.000 | 5 |
CrCo3H24C6(N10O11)3 (mp-744721) | 0.7098 | 0.638 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: B Te O F |
Final Energy/Atom-4.6466 eV |
Corrected Energy-208.6645 eV
-208.6645 eV = -204.4508 eV (uncorrected energy) - 4.2137 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)