Final Magnetic Moment0.000 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-2.524 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.073 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. |
Density4.08 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2NbV3O8 + LiVO2 + LiNbO2 |
Band Gap0.716 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 MauguinC2/m [12] |
Hall-C 2y |
Point Group2/m |
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 0> | 299.5 |
AlN (mp-661) | <1 0 0> | <1 0 -1> | 157.6 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 321.5 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 323.5 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 37.4 |
CeO2 (mp-20194) | <1 0 0> | <1 1 -1> | 148.9 |
InAs (mp-20305) | <1 1 0> | <1 0 -1> | 52.5 |
ZnSe (mp-1190) | <1 0 0> | <1 1 -1> | 297.9 |
GaAs (mp-2534) | <1 0 0> | <1 1 -1> | 297.9 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 112.3 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 187.2 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 187.2 |
GaN (mp-804) | <1 0 1> | <1 0 -1> | 262.7 |
GaN (mp-804) | <1 1 0> | <1 0 -1> | 315.3 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 149.8 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 187.2 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 262.1 |
SiO2 (mp-6930) | <0 0 1> | <1 1 -1> | 223.4 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 105.3 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 337.0 |
Te2W (mp-22693) | <0 0 1> | <1 0 -1> | 262.7 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 321.5 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 37.4 |
InAs (mp-20305) | <1 1 1> | <1 0 -1> | 262.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 -1> | 148.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 210.2 |
Te2Mo (mp-602) | <1 0 0> | <0 1 1> | 166.4 |
Te2Mo (mp-602) | <1 1 0> | <1 0 1> | 91.2 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 187.2 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 258.8 |
LiF (mp-1138) | <1 0 0> | <1 1 -1> | 148.9 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 210.2 |
Te2W (mp-22693) | <0 1 0> | <0 1 1> | 166.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 337.0 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 337.0 |
BN (mp-984) | <0 0 1> | <1 0 0> | 262.1 |
BN (mp-984) | <1 0 0> | <0 1 0> | 263.8 |
BN (mp-984) | <1 1 1> | <1 0 -1> | 262.7 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 112.3 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 321.5 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 149.8 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 321.5 |
Al (mp-134) | <1 1 0> | <1 0 -1> | 210.2 |
BN (mp-984) | <1 0 1> | <0 1 0> | 158.3 |
BN (mp-984) | <1 1 0> | <1 0 0> | 262.1 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 -1> | 315.3 |
LiGaO2 (mp-5854) | <0 1 1> | <1 1 -1> | 223.4 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 224.6 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 321.5 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 192.9 |
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 |
---|---|---|---|
Li3Ti4O8 (mp-761891) | 0.1994 | 0.047 | 3 |
Li3Ti4O8 (mp-752879) | 0.2242 | 0.045 | 3 |
Li3(FeO2)4 (mp-764718) | 0.1589 | 0.097 | 3 |
Li3(CoO2)4 (mvc-16807) | 0.2010 | 0.196 | 3 |
Li3(FeO2)4 (mp-769726) | 0.2076 | 0.034 | 3 |
Li3Fe3CoO8 (mp-763428) | 0.1582 | 0.283 | 4 |
Li3NbFe3O8 (mp-772060) | 0.0893 | 0.485 | 4 |
Li3Fe3NiO8 (mp-767980) | 0.1022 | 0.036 | 4 |
Li3Fe3SbO8 (mp-772131) | 0.0827 | 0.164 | 4 |
Li3Fe3CuO8 (mp-771398) | 0.1208 | 0.043 | 4 |
Fe9O10 (mp-763441) | 0.2365 | 0.040 | 2 |
V8C7 (mp-542730) | 0.2166 | 0.007 | 2 |
Fe7O8 (mp-715333) | 0.1225 | 0.064 | 2 |
Fe8O9 (mp-705588) | 0.1888 | 0.050 | 2 |
Ni9O10 (mp-656884) | 0.2391 | 0.047 | 2 |
Li6Mn3Cr2Fe3O16 (mp-861553) | 0.5164 | 0.882 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv Nb_pv V_pv O |
Final Energy/Atom-7.3236 eV |
Corrected Energy-241.0370 eV
-241.0370 eV = -219.7084 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 10.0920 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)