Final Magnetic Moment0.108 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-2.158 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.373 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. |
Density4.72 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiMnNbO4 + Li3NbO4 + Sn5O6 + SnO2 + MnSnO3 |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 202.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 67.4 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 61.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 269.5 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 269.5 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 185.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 134.7 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 269.5 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 185.2 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 269.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 247.2 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 258.9 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 247.2 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 308.9 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 308.9 |
Te2Mo (mp-602) | <1 1 0> | <1 0 1> | 92.6 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 185.4 |
BN (mp-984) | <1 0 0> | <1 1 0> | 253.3 |
BN (mp-984) | <1 0 1> | <0 1 1> | 258.9 |
BN (mp-984) | <1 1 1> | <1 0 0> | 308.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 1> | 258.9 |
Al (mp-134) | <1 0 0> | <1 0 0> | 247.2 |
SiC (mp-7631) | <1 0 0> | <1 0 1> | 92.6 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 185.4 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 185.4 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 185.4 |
TiO2 (mp-2657) | <1 0 0> | <1 0 1> | 277.8 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 202.1 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 269.5 |
C (mp-66) | <1 0 0> | <0 0 1> | 269.5 |
C (mp-66) | <1 1 0> | <1 0 0> | 185.4 |
GdScO3 (mp-5690) | <1 1 1> | <0 1 0> | 221.1 |
Mg (mp-153) | <1 0 0> | <1 0 1> | 185.2 |
LaF3 (mp-905) | <1 1 0> | <0 0 1> | 269.5 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 61.8 |
MoSe2 (mp-1634) | <0 0 1> | <0 1 0> | 221.1 |
PbS (mp-21276) | <1 0 0> | <1 0 1> | 185.2 |
PbS (mp-21276) | <1 1 0> | <1 0 0> | 308.9 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 1> | 185.2 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 185.4 |
Ga2O3 (mp-886) | <1 1 0> | <1 1 1> | 144.2 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 185.4 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 185.4 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 202.1 |
TbScO3 (mp-31119) | <1 1 1> | <0 1 0> | 221.1 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 308.9 |
C (mp-48) | <0 0 1> | <1 0 1> | 185.2 |
C (mp-48) | <1 1 1> | <1 0 0> | 308.9 |
WSe2 (mp-1821) | <0 0 1> | <0 1 0> | 221.1 |
WSe2 (mp-1821) | <1 0 0> | <1 0 0> | 308.9 |
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 |
---|---|---|---|
Li(FeO2)2 (mp-771571) | 0.2499 | 0.666 | 3 |
Mn2GeS4 (mp-621925) | 0.2684 | 0.015 | 3 |
Ca(MoO2)2 (mvc-6227) | 0.2014 | 0.228 | 3 |
Li2ZnCl4 (mp-23416) | 0.2577 | 0.013 | 3 |
Ca(FeO2)2 (mvc-6872) | 0.2610 | 0.114 | 3 |
Li4V5Fe3O16 (mp-776768) | 0.2107 | 0.053 | 4 |
Li4Mn5Cu3O16 (mp-761365) | 0.1985 | 0.058 | 4 |
Li4Mn3Sn5O16 (mp-773180) | 0.1773 | 0.005 | 4 |
Li4Mn3Nb5O16 (mp-772467) | 0.2180 | 0.456 | 4 |
Li4Mn5Sn3O16 (mp-771907) | 0.2142 | 0.057 | 4 |
Si3N4 (mp-641539) | 0.3456 | 0.288 | 2 |
Ge3N4 (mp-641541) | 0.3397 | 0.208 | 2 |
Mn3N4 (mp-1080204) | 0.3570 | 0.172 | 2 |
Cr3N4 (mp-1014358) | 0.3231 | 0.227 | 2 |
Fe3O4 (mp-650112) | 0.3980 | 0.060 | 2 |
Li4Ti2Mn3Ni3O16 (mp-767719) | 0.1545 | 0.045 | 5 |
Li4Ti3Ni3(SbO8)2 (mp-775755) | 0.1621 | 0.056 | 5 |
Li4Ti3Fe2Ni3O16 (mp-763932) | 0.1781 | 0.275 | 5 |
Li4Ti3Co3(SbO8)2 (mp-773988) | 0.1364 | 0.041 | 5 |
Li4Mn3Fe2Sn3O16 (mp-777053) | 0.1792 | 0.058 | 5 |
Li3MnFeCo(PO4)3 (mp-764931) | 0.6731 | 0.017 | 6 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.6585 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.6665 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.6718 | 0.057 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.6700 | 0.466 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv Nb_pv Sn_d O |
Final Energy/Atom-7.0265 eV |
Corrected Energy-213.0220 eV
-213.0220 eV = -196.7428 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 5.0426 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)