Final Magnetic Moment6.988 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-1.604 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.055 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. |
Density5.16 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi(NiO2)2 + LiNiSbO4 |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <0 0 1> | 125.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 251.0 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 116.0 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 118.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 188.2 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 259.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 251.0 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 313.7 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 313.7 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 175.4 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 313.7 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 188.2 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 188.2 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 175.4 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 125.5 |
BN (mp-984) | <0 0 1> | <1 0 0> | 175.4 |
BN (mp-984) | <1 1 0> | <0 1 1> | 236.4 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 188.2 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 313.7 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 1> | 259.5 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 233.8 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 188.2 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 188.2 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 188.2 |
LiTaO3 (mp-3666) | <1 1 0> | <1 0 1> | 259.5 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 125.5 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 292.3 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 125.5 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 62.7 |
TiO2 (mp-2657) | <1 0 0> | <0 1 1> | 236.4 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 313.7 |
C (mp-66) | <1 1 0> | <0 1 1> | 236.4 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 251.0 |
Mg (mp-153) | <1 0 1> | <1 0 1> | 173.0 |
Mg (mp-153) | <1 1 0> | <1 1 1> | 264.6 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 251.0 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 251.0 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 175.4 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 251.0 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 292.3 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 313.7 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 188.2 |
PbSe (mp-2201) | <1 1 0> | <1 0 1> | 259.5 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 251.0 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 313.7 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | 62.7 |
SiC (mp-11714) | <1 0 1> | <1 0 1> | 259.5 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 125.5 |
Ga2O3 (mp-886) | <0 1 0> | <1 0 0> | 292.3 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 292.3 |
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 |
---|---|---|---|
Li(FeO2)2 (mp-771571) | 0.1967 | 0.666 | 3 |
LiCr2O4 (mp-771523) | 0.2496 | 0.088 | 3 |
Ca(AgO2)2 (mvc-5243) | 0.2453 | 0.235 | 3 |
Ca(MoO2)2 (mvc-6227) | 0.2096 | 0.228 | 3 |
Ca(AgO2)2 (mvc-4859) | 0.2346 | 0.228 | 3 |
Li4Ti3Fe5O16 (mp-771498) | 0.1595 | 0.433 | 4 |
Li4Ni3Sn5O16 (mp-770127) | 0.1599 | 0.033 | 4 |
Li4Fe5Sn3O16 (mp-769745) | 0.1334 | 0.074 | 4 |
Li4Co3Sn5O16 (mp-772511) | 0.1562 | 0.026 | 4 |
Li4Co5Sb3O16 (mp-771118) | 0.1512 | 0.225 | 4 |
Cr3N4 (mp-1014358) | 0.3443 | 0.227 | 2 |
Fe3O4 (mp-650112) | 0.3617 | 0.060 | 2 |
Fe3O4 (mp-715558) | 0.3778 | 0.785 | 2 |
Fe3O4 (mp-716052) | 0.3794 | 0.781 | 2 |
Fe3O4 (mp-715811) | 0.3763 | 0.037 | 2 |
Li4Fe2Co3Sn3O16 (mp-775717) | 0.1523 | 0.064 | 5 |
Li4Cr3Fe2Sn3O16 (mp-775748) | 0.1573 | 0.615 | 5 |
Li4Ti3Mn2Fe3O16 (mp-770371) | 0.1481 | 0.216 | 5 |
Li4Cu3Ni2Sb3O16 (mp-776853) | 0.1434 | 0.233 | 5 |
Li4Ti3Mn2Cr3O16 (mp-778223) | 0.1305 | 0.055 | 5 |
Li3MnFeCo(PO4)3 (mp-764931) | 0.6897 | 0.017 | 6 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.6774 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.6834 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.6890 | 0.057 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.6889 | 0.466 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Ni_pv Sb O |
Final Energy/Atom-5.3906 eV |
Corrected Energy-172.9935 eV
-172.9935 eV = -150.9368 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 10.8200 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)