Final Magnetic Moment3.000 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-1.199 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.053 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. |
Density2.38 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH5CNO3 + H6C(NO)2 + H2O + PuO2 + Co |
Band Gap0.891 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 237.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 245.6 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 202.9 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 270.5 |
BN (mp-984) | <1 0 0> | <1 -1 -1> | 153.5 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 237.6 |
Al (mp-134) | <1 0 0> | <1 0 -1> | 245.6 |
BaTiO3 (mp-5986) | <0 0 1> | <0 1 -1> | 237.6 |
BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 202.9 |
MoSe2 (mp-1634) | <1 0 0> | <1 -1 -1> | 153.5 |
MoSe2 (mp-1634) | <1 0 1> | <0 0 1> | 270.5 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 202.9 |
WS2 (mp-224) | <0 0 1> | <0 1 0> | 237.6 |
WS2 (mp-224) | <1 1 0> | <0 1 0> | 237.6 |
WS2 (mp-224) | <1 1 1> | <0 1 0> | 237.6 |
C (mp-48) | <0 0 1> | <0 1 -1> | 237.6 |
C (mp-48) | <1 0 0> | <0 0 1> | 135.3 |
C (mp-48) | <1 0 1> | <0 0 1> | 202.9 |
WSe2 (mp-1821) | <1 0 0> | <1 -1 -1> | 153.5 |
WSe2 (mp-1821) | <1 0 1> | <0 0 1> | 270.5 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 270.5 |
ZrO2 (mp-2858) | <1 1 1> | <0 0 1> | 202.9 |
CdWO4 (mp-19387) | <0 1 0> | <0 1 -1> | 237.6 |
MgF2 (mp-1249) | <1 0 1> | <0 1 0> | 237.6 |
MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 270.5 |
MgF2 (mp-1249) | <1 1 1> | <0 0 1> | 270.5 |
ZnO (mp-2133) | <0 0 1> | <1 0 0> | 122.2 |
Cu (mp-30) | <1 0 0> | <0 1 -1> | 118.8 |
GaTe (mp-542812) | <0 0 1> | <0 1 1> | 152.5 |
GaTe (mp-542812) | <1 0 -1> | <0 1 1> | 152.5 |
MgO (mp-1265) | <1 1 0> | <0 1 1> | 152.5 |
TiO2 (mp-2657) | <1 0 0> | <1 -1 1> | 152.5 |
C (mp-66) | <1 0 0> | <1 -1 -1> | 153.5 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 135.3 |
Mg (mp-153) | <0 0 1> | <0 1 0> | 237.6 |
PbS (mp-21276) | <1 1 0> | <0 1 1> | 152.5 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 135.3 |
Ni (mp-23) | <1 1 0> | <1 0 -1> | 122.8 |
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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Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Pu Co H C N O |
Final Energy/Atom-6.0368 eV |
Corrected Energy-613.6163 eV
-613.6163 eV = -591.6087 eV (uncorrected energy) - 18.2595 eV (MP Anion Correction) - 3.7480 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)