Final Magnetic Moment6.000 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-2.226 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.223 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. |
Density4.14 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2V3CoO8 |
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 MauguinR3m [166] |
Hall-R 3 2" |
Point Group3m |
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%)
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] |
---|---|---|---|
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 89.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 267.1 |
BN (mp-984) | <1 0 1> | <0 0 1> | 326.5 |
BN (mp-984) | <1 1 0> | <0 0 1> | 267.1 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 207.8 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 267.1 |
Al (mp-134) | <1 0 0> | <0 0 1> | 148.4 |
Al (mp-134) | <1 1 0> | <0 0 1> | 118.7 |
Al (mp-134) | <1 1 1> | <0 0 1> | 29.7 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 326.5 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 267.1 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 356.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 207.8 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 296.8 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 237.4 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 326.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 237.4 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 267.1 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 207.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 167.9 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 237.4 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 207.8 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 89.0 |
LiTaO3 (mp-3666) | <1 0 0> | <1 1 0> | 145.4 |
LiTaO3 (mp-3666) | <1 1 0> | <1 0 0> | 251.9 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 207.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 118.7 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 237.4 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 89.0 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 178.1 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 29.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 89.0 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 326.5 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 207.8 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 84.0 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 267.1 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 207.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 251.9 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 237.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 167.9 |
C (mp-66) | <1 0 0> | <0 0 1> | 207.8 |
C (mp-66) | <1 1 0> | <1 1 0> | 145.4 |
C (mp-66) | <1 1 1> | <0 0 1> | 89.0 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 207.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 167.9 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 237.4 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 251.9 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 237.4 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 167.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 148.4 |
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 |
---|---|---|---|
Mg(CuO2)2 (mvc-4609) | 0.0566 | 0.096 | 3 |
CaGd2O4 (mp-752679) | 0.0557 | 0.055 | 3 |
Ga2NiO4 (mp-770098) | 0.0512 | 0.546 | 3 |
Cr2NiO4 (mp-566016) | 0.0538 | 0.044 | 3 |
CaSm2O4 (mp-754240) | 0.0510 | 0.076 | 3 |
Li2TiFe3O8 (mp-850231) | 0.0282 | 0.045 | 4 |
Li2MnCo3O8 (mp-761737) | 0.0642 | 0.028 | 4 |
Li2MnV3O8 (mp-774093) | 0.0542 | 0.069 | 4 |
Li2NbFe3O8 (mp-776115) | 0.0675 | 0.047 | 4 |
Li2Fe3CuO8 (mp-772689) | 0.0519 | 0.046 | 4 |
Hf3N4 (mp-755988) | 0.1606 | 0.016 | 2 |
In3S4 (mp-556597) | 0.0952 | 0.042 | 2 |
Co3O4 (mp-18748) | 0.1404 | 0.046 | 2 |
Sn3N4 (mp-16031) | 0.1139 | 0.000 | 2 |
Ge3N4 (mp-476) | 0.1470 | 0.109 | 2 |
Li4Cr2Fe3Co3O16 (mp-775698) | 0.3750 | 0.897 | 5 |
Li14Mn22Cr3Cu3O56 (mp-735790) | 0.3456 | 0.014 | 5 |
Li4Mn3Cr3(CuO8)2 (mp-765456) | 0.3479 | 0.069 | 5 |
Li4Cr3Cu3(SbO8)2 (mp-783908) | 0.3739 | 0.035 | 5 |
Li4Cr3Fe3(SbO8)2 (mp-771925) | 0.3815 | 6.495 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eVCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv V_pv Co O |
Final Energy/Atom-6.8845 eV |
Corrected Energy-108.6165 eV
Uncorrected energy = -96.3825 eV
Composition-based energy adjustment (-0.687 eV/atom x 8.0 atoms) = -5.4960 eV
Composition-based energy adjustment (-1.700 eV/atom x 3.0 atoms) = -5.1000 eV
Composition-based energy adjustment (-1.638 eV/atom x 1.0 atoms) = -1.6380 eV
Corrected energy = -108.6165 eV
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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)