Final Magnetic Moment9.006 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-2.288 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.036 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. |
Density2.93 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCoCO3 + NiCO3 + Li3PO4 |
Band Gap2.958 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 MauguinPm [6] |
HallP 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
BN (mp-984) | <1 0 0> | <0 0 1> | 321.5 |
BN (mp-984) | <1 0 1> | <1 0 0> | 255.6 |
BN (mp-984) | <1 1 1> | <1 1 1> | 239.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 -1> | 230.3 |
Bi2Se3 (mp-541837) | <1 0 1> | <0 1 0> | 248.6 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 319.5 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 267.9 |
MoS2 (mp-1434) | <1 0 1> | <0 0 1> | 267.9 |
Al (mp-134) | <1 1 0> | <1 0 1> | 260.0 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 191.7 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 63.9 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 214.3 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 107.2 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 267.9 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 191.7 |
CdTe (mp-406) | <1 1 0> | <1 0 1> | 260.0 |
TeO2 (mp-2125) | <1 0 1> | <1 0 0> | 319.5 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 214.3 |
MgO (mp-1265) | <1 0 0> | <1 0 -1> | 159.9 |
TiO2 (mp-2657) | <0 0 1> | <1 0 1> | 86.7 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 319.5 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 321.5 |
TiO2 (mp-2657) | <1 1 0> | <1 0 1> | 173.3 |
C (mp-66) | <1 1 0> | <1 0 0> | 319.5 |
Mg (mp-153) | <0 0 1> | <0 1 0> | 165.8 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 267.9 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 319.5 |
Mg (mp-153) | <1 1 1> | <0 1 0> | 248.6 |
LaF3 (mp-905) | <0 0 1> | <1 0 -1> | 319.9 |
LaF3 (mp-905) | <1 0 0> | <1 0 0> | 319.5 |
LaF3 (mp-905) | <1 1 1> | <0 0 1> | 107.2 |
GaP (mp-2490) | <1 0 0> | <0 1 0> | 248.6 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 319.5 |
Ni (mp-23) | <1 0 0> | <1 0 -1> | 159.9 |
Ni (mp-23) | <1 1 0> | <0 1 1> | 296.1 |
Ni (mp-23) | <1 1 1> | <1 0 -1> | 319.9 |
InSb (mp-20012) | <1 1 0> | <1 0 1> | 260.0 |
PbSe (mp-2201) | <1 0 0> | <1 0 -1> | 80.0 |
PbSe (mp-2201) | <1 1 0> | <1 0 1> | 173.3 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 255.6 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 214.3 |
BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 267.9 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 214.3 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 1> | 260.0 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 63.9 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 191.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 267.9 |
BaF2 (mp-1029) | <1 0 0> | <1 0 -1> | 80.0 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 173.3 |
NdGaO3 (mp-3196) | <0 0 1> | <0 1 0> | 248.6 |
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 |
---|---|---|---|
Li3Fe3(BO3)4 (mp-767662) | 0.6592 | 0.362 | 4 |
Li3Si2Bi3O10 (mp-757200) | 0.7118 | 0.053 | 4 |
Li9V12Te7O48 (mp-849282) | 0.7059 | 0.057 | 4 |
Na2Zn3(SiO4)2 (mp-555300) | 0.7398 | 0.000 | 4 |
NaLiCO3 (mp-561310) | 0.7349 | 0.009 | 4 |
Li3CoPCO7 (mp-767912) | 0.2076 | 0.173 | 5 |
Li3CoPCO7 (mp-767911) | 0.2343 | 0.047 | 5 |
Li3VPCO7 (mp-767894) | 0.1452 | 0.153 | 5 |
Li3NiPCO7 (mp-767883) | 0.1727 | 0.096 | 5 |
Li3VPCO7 (mp-767879) | 0.2286 | 0.172 | 5 |
Li12V3CoP4(CO7)4 (mp-767842) | 0.0985 | 0.095 | 6 |
Li12Co3NiP4(CO7)4 (mp-767750) | 0.0798 | 0.039 | 6 |
Li6FeCoP2(CO7)2 (mp-767298) | 0.0775 | 0.132 | 6 |
Li6VCoP2(CO7)2 (mp-767294) | 0.0754 | 0.056 | 6 |
Li6CoNiP2(CO7)2 (mp-767291) | 0.0654 | 0.038 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eVNi: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Co Ni_pv P C O |
Final Energy/Atom-6.4497 eV |
Corrected Energy-363.4140 eV
-363.4140 eV = -335.3839 eV (uncorrected energy) - 19.6641 eV (MP Anion Correction) - 8.3660 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)