Final Magnetic Moment0.127 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-2.252 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.456 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. |
Density4.56 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiMnNbO4 + Mn4Nb2O9 + LiNbO3 + LiNbO2 |
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] |
---|---|---|---|
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 330.6 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 198.4 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 264.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 127.7 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 125.3 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 330.6 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 330.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 245.5 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 330.6 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 184.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 132.3 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 330.6 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 218.5 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 125.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 66.1 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 330.6 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 184.1 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 264.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 330.6 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 306.8 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 306.8 |
GaSe (mp-1943) | <1 0 0> | <1 0 1> | 272.8 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 245.5 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 306.8 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 272.8 |
Te2Mo (mp-602) | <1 1 0> | <1 0 1> | 90.9 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 184.1 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 330.6 |
BN (mp-984) | <0 0 1> | <1 0 0> | 306.8 |
BN (mp-984) | <1 0 0> | <1 0 0> | 306.8 |
BN (mp-984) | <1 1 1> | <1 0 0> | 306.8 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 66.1 |
SiC (mp-7631) | <1 0 0> | <1 0 1> | 90.9 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 184.1 |
Al (mp-134) | <1 0 0> | <1 0 0> | 245.5 |
Al (mp-134) | <1 1 0> | <0 0 1> | 330.6 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 132.3 |
TiO2 (mp-2657) | <1 0 0> | <1 0 1> | 272.8 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 264.5 |
C (mp-66) | <1 0 0> | <0 0 1> | 264.5 |
GdScO3 (mp-5690) | <0 0 1> | <0 1 1> | 127.7 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 184.1 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 198.4 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 330.6 |
LaF3 (mp-905) | <1 1 0> | <0 0 1> | 264.5 |
C (mp-66) | <1 1 0> | <1 0 0> | 184.1 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 330.6 |
GdScO3 (mp-5690) | <1 1 1> | <0 1 0> | 218.5 |
Mg (mp-153) | <1 0 0> | <1 0 1> | 181.8 |
PbS (mp-21276) | <1 0 0> | <1 0 1> | 181.8 |
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) | 0.2923 | 0.666 | 3 |
Li7W5O16 (mp-771579) | 0.2738 | 0.031 | 3 |
CaV2O4 (mvc-5749) | 0.3083 | 0.116 | 3 |
Ca(AgO2)2 (mvc-4859) | 0.3078 | 0.228 | 3 |
Ca(FeO2)2 (mvc-6872) | 0.3020 | 0.114 | 3 |
Li4Nb5V3O16 (mp-770888) | 0.1505 | 0.166 | 4 |
Li4Ti5Fe3O16 (mp-777591) | 0.1811 | 0.202 | 4 |
Li4Ti5Co3O16 (mp-777046) | 0.2036 | 0.109 | 4 |
Li4Nb5Cr3O16 (mp-771179) | 0.1517 | 0.104 | 4 |
Li4Ti5V3O16 (mp-774230) | 0.1946 | 0.026 | 4 |
Si3N4 (mp-641539) | 0.4437 | 0.288 | 2 |
Ge3N4 (mp-641541) | 0.4280 | 0.208 | 2 |
Mn3N4 (mp-1080204) | 0.3848 | 0.172 | 2 |
Cr3N4 (mp-1014358) | 0.4033 | 0.227 | 2 |
Fe3O4 (mp-650112) | 0.4583 | 0.060 | 2 |
Li4V2Fe3Cu3O16 (mp-780863) | 0.1614 | 0.100 | 5 |
Li4Ti2Nb3V3O16 (mp-761978) | 0.1517 | 0.245 | 5 |
Li4Ti2V3Co3O16 (mp-761998) | 0.1927 | 0.184 | 5 |
Li4Ti3Fe2Ni3O16 (mp-763932) | 0.1972 | 0.275 | 5 |
Li4V3Fe3(WO8)2 (mp-770521) | 0.1991 | 0.017 | 5 |
Li3MnFeCo(PO4)3 (mp-764931) | 0.6686 | 0.017 | 6 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.6551 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764708) | 0.6689 | 0.599 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.6623 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.6625 | 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 O |
Final Energy/Atom-7.5566 eV |
Corrected Energy-227.8640 eV
-227.8640 eV = -211.5848 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)