Final Magnetic Moment0.108 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-0.885 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.285 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. |
Density4.68 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCoO2 |
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 MauguinCm [8] |
HallC 2y |
Point Groupm |
Crystal Systemmonoclinic |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 336.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 280.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 336.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 168.0 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 190.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 336.0 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 336.0 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 56.0 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 280.0 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 336.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 -1> | 221.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 182.3 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 56.0 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 129.1 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 224.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 129.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 112.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 56.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 168.0 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 190.7 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 56.0 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 280.0 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 336.0 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 336.0 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 112.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 336.0 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 106.5 |
Al (mp-134) | <1 0 0> | <1 0 1> | 129.1 |
Al (mp-134) | <1 1 0> | <0 0 1> | 112.0 |
Al (mp-134) | <1 1 1> | <0 0 1> | 56.0 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 336.0 |
TeO2 (mp-2125) | <0 0 1> | <1 0 1> | 129.1 |
TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 212.9 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 224.0 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 212.9 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 224.0 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 336.0 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 336.0 |
TiO2 (mp-2657) | <1 0 1> | <1 0 1> | 129.1 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 1> | 129.1 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 -1> | 221.4 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 56.0 |
GdScO3 (mp-5690) | <1 0 0> | <0 1 0> | 182.3 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 56.0 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 336.0 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 212.9 |
GaP (mp-2490) | <1 1 0> | <1 0 1> | 129.1 |
TiO2 (mp-390) | <1 0 0> | <0 0 1> | 112.0 |
CsI (mp-614603) | <1 1 1> | <0 0 1> | 112.0 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 -1> | 221.4 |
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 |
---|---|---|---|
FeCo3O8 (mp-771554) | 0.4945 | 0.119 | 3 |
Al4(FeO4)3 (mvc-14999) | 0.5059 | 0.164 | 3 |
Al4(FeO4)3 (mvc-15002) | 0.5014 | 0.162 | 3 |
Mn6Zn3O16 (mp-774014) | 0.4898 | 0.355 | 3 |
LiMo3O8 (mp-25584) | 0.5113 | 0.215 | 3 |
KNi3As3O11 (mp-565287) | 0.6978 | 0.000 | 4 |
TaAl(WO4)2 (mvc-781) | 0.6801 | 0.297 | 4 |
FeO2 (mvc-13181) | 0.1875 | 0.757 | 2 |
FeO2 (mvc-12063) | 0.3200 | 0.842 | 2 |
CrO2 (mvc-5295) | 0.3909 | 0.200 | 2 |
MnO2 (mvc-6353) | 0.3109 | 0.246 | 2 |
NiO2 (mvc-6822) | 0.1610 | 0.483 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Co O |
Final Energy/Atom-5.4600 eV |
Corrected Energy-314.5365 eV
-314.5365 eV = -262.0792 eV (uncorrected energy) - 29.9840 eV (MP Advanced Correction) - 22.4733 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)