Final Magnetic Moment0.001 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-0.694 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.484 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. |
Density2.09 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCoCO3 + C |
Band Gap1.716 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 MauguinP3121 [152] |
HallP 31 2" |
Point Group32 |
Crystal Systemtrigonal |
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] |
---|---|---|---|
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 163.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 244.6 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 163.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 244.6 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 244.6 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 163.1 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 244.6 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 244.6 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 163.1 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 244.6 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 244.6 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 163.1 |
TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 163.1 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 244.6 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 163.1 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 244.6 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 163.1 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 81.5 |
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 |
---|---|---|---|
Co3C10O9 (mp-705042) | 0.1195 | 0.485 | 3 |
Os(CO)4 (mp-679947) | 0.6508 | 0.226 | 3 |
Os(CO)4 (mp-640748) | 0.5872 | 0.214 | 3 |
Ru(CO)4 (mp-652407) | 0.5903 | 0.221 | 3 |
Os6C19O20 (mp-648157) | 0.6294 | 0.225 | 3 |
Co3C10ClO9 (mp-623047) | 0.3204 | 0.457 | 4 |
Hg2C2N2O (mp-560574) | 0.6127 | 0.482 | 4 |
Fe4Pb(CO)16 (mp-652092) | 0.5870 | 0.707 | 4 |
Fe4Ge(CO)16 (mp-649805) | 0.6215 | 0.687 | 4 |
Fe4Sn(CO)16 (mp-706411) | 0.6145 | 0.678 | 4 |
Ge2RuC4(Cl3O2)2 (mp-652274) | 0.6876 | 0.109 | 5 |
HPbCSNO (mp-643306) | 0.7117 | 0.209 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Co C O |
Final Energy/Atom-7.3391 eV |
Corrected Energy-1040.4104 eV
-1040.4104 eV = -968.7548 eV (uncorrected energy) - 37.9237 eV (MP Anion Correction) - 33.7320 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)