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 OrderingAFM |
Formation Energy / Atom-1.801 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.071 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. |
Density4.66 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiNbO3 + Li(NiO2)2 + Li3NbO4 + NiO |
Band Gap0.268 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <0 0 1> | 121.8 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 202.0 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 303.0 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 276.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 34.5 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 172.6 |
GaAs (mp-2534) | <1 1 0> | <1 1 -1> | 142.9 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 310.7 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 276.2 |
GaN (mp-804) | <0 0 1> | <1 0 -1> | 252.5 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 237.4 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 170.2 |
GaN (mp-804) | <1 1 0> | <1 1 -1> | 142.9 |
SiO2 (mp-6930) | <0 0 1> | <1 1 -1> | 214.4 |
SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 303.0 |
SiO2 (mp-6930) | <1 1 0> | <1 1 -1> | 142.9 |
SiO2 (mp-6930) | <1 1 1> | <1 1 -1> | 214.4 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 172.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 138.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 -1> | 252.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 170.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 310.7 |
InAs (mp-20305) | <1 0 0> | <1 0 -1> | 151.5 |
ZnSe (mp-1190) | <1 1 0> | <1 1 -1> | 142.9 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 172.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 243.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 69.1 |
InAs (mp-20305) | <1 1 0> | <1 1 -1> | 214.4 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 34.5 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 172.6 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 241.7 |
CdS (mp-672) | <1 0 1> | <1 1 -1> | 285.8 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 172.6 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 304.4 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 121.8 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 34.5 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 172.6 |
Te2W (mp-22693) | <0 1 1> | <1 1 -1> | 285.8 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 172.6 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 276.2 |
Te2Mo (mp-602) | <1 0 0> | <0 1 1> | 158.3 |
Te2Mo (mp-602) | <1 1 1> | <1 1 0> | 183.6 |
Ag (mp-124) | <1 1 0> | <1 1 1> | 99.0 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 60.9 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 34.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 121.8 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 310.7 |
BN (mp-984) | <1 0 0> | <1 1 -1> | 214.4 |
BN (mp-984) | <1 1 1> | <0 1 1> | 237.4 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 304.4 |
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 |
---|---|---|---|
Li3(CoO2)4 (mp-764781) | 0.1895 | 0.121 | 3 |
Li3(FeO2)4 (mp-764718) | 0.2013 | 0.096 | 3 |
Li8V11O22 (mp-768084) | 0.2047 | 0.043 | 3 |
Li3(NiO2)4 (mvc-16810) | 0.1824 | 0.017 | 3 |
Li3(CoO2)4 (mvc-16807) | 0.2240 | 0.178 | 3 |
Li3MnFe3O8 (mp-767659) | 0.1493 | 0.319 | 4 |
Li3V3CoO8 (mp-773242) | 0.1496 | 0.139 | 4 |
Li3FeNi3O8 (mp-771983) | 0.1400 | 0.038 | 4 |
Li3CrNi3O8 (mp-851026) | 0.1370 | 0.090 | 4 |
Li3Fe3TeO8 (mp-772334) | 0.1378 | 0.063 | 4 |
Ni6O7 (mp-767815) | 0.2629 | 0.047 | 2 |
Fe9O10 (mp-763441) | 0.2443 | 0.350 | 2 |
V8C7 (mp-542730) | 0.2478 | 0.007 | 2 |
Fe7O8 (mp-715333) | 0.1431 | 0.064 | 2 |
Fe8O9 (mp-705588) | 0.2147 | 0.050 | 2 |
Li6Mn3Cr2Fe3O16 (mp-861553) | 0.4529 | 0.882 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Nb_pv Ni_pv O |
Final Energy/Atom-5.8439 eV |
Corrected Energy-201.5538 eV
Uncorrected energy = -175.3158 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Composition-based energy adjustment (-2.541 eV/atom x 6.0 atoms) = -15.2460 eV
Corrected energy = -201.5538 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)