Final Magnetic Moment15.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.115 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.039 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. |
Density4.60 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiNbO3 + Li2Mn3NiO8 + NiO |
Band Gap0.443 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 0> | <1 0 0> | 283.7 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 250.6 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 242.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 303.1 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 114.4 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 340.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 227.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 283.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 56.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 167.1 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 242.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 242.5 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 283.7 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 170.2 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 121.3 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 116.4 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 198.7 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 283.7 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 198.7 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 167.1 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 116.4 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 170.2 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 121.3 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 60.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 121.3 |
BN (mp-984) | <1 1 0> | <0 1 1> | 232.8 |
LiNbO3 (mp-3731) | <1 0 1> | <0 1 0> | 298.0 |
Al (mp-134) | <1 1 0> | <1 0 0> | 283.7 |
Al (mp-134) | <1 1 1> | <1 0 0> | 56.7 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 227.0 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 242.5 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 181.9 |
LiTaO3 (mp-3666) | <1 0 1> | <0 1 0> | 298.0 |
LiTaO3 (mp-3666) | <1 1 0> | <1 0 1> | 250.6 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 181.9 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 60.6 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 340.5 |
C (mp-66) | <1 1 0> | <0 0 1> | 181.9 |
C (mp-66) | <1 1 1> | <0 0 1> | 181.9 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 56.7 |
Mg (mp-153) | <0 0 1> | <0 1 0> | 298.0 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 99.3 |
Mg (mp-153) | <1 0 1> | <1 1 0> | 114.4 |
PbS (mp-21276) | <1 1 0> | <1 0 1> | 250.6 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 242.5 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 0> | 227.0 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 242.5 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 56.7 |
Ni (mp-23) | <1 0 0> | <1 1 1> | 259.6 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 170.2 |
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) | 0.2315 | 0.074 | 3 |
Ca(AgO2)2 (mvc-5243) | 0.2488 | 0.235 | 3 |
Ca(WO2)2 (mvc-6346) | 0.2547 | 0.487 | 3 |
Ca(MoO2)2 (mvc-6227) | 0.2420 | 0.222 | 3 |
Ca(WO2)2 (mvc-10486) | 0.2524 | 0.384 | 3 |
Li7Mn3(WO8)2 (mp-771587) | 0.1885 | 0.077 | 4 |
Li4Mn5Cu3O16 (mp-761365) | 0.1762 | 0.061 | 4 |
Li4Ti5Co3O16 (mp-777046) | 0.1703 | 0.065 | 4 |
Li2FeCo3O8 (mp-761763) | 0.1913 | 0.039 | 4 |
Li4Ti5V3O16 (mp-774230) | 0.1812 | 0.026 | 4 |
Fe3O4 (mp-715491) | 0.4143 | 0.015 | 2 |
Si3N4 (mp-641539) | 0.4186 | 0.288 | 2 |
Ge3N4 (mp-641541) | 0.3919 | 0.208 | 2 |
Cr3N4 (mp-1014358) | 0.4112 | 0.227 | 2 |
Fe3O4 (mp-650112) | 0.3956 | 0.057 | 2 |
Li4Ti3Nb2Ni3O16 (mp-771559) | 0.1422 | 0.015 | 5 |
Li4Nb2Cr3Ni3O16 (mp-779200) | 0.1407 | 0.041 | 5 |
Li4Fe3Sn2Sb3O16 (mp-853353) | 0.1360 | 0.042 | 5 |
Li4Ti3Ni3(WO8)2 (mp-769613) | 0.1078 | 0.060 | 5 |
Li4Ti2Mn3Cu3O16 (mp-781704) | 0.1394 | 0.053 | 5 |
Li3MnFeCo(PO4)3 (mp-764931) | 0.6894 | 0.015 | 6 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.6746 | 0.015 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.6817 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764707) | 0.6867 | 0.035 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.6823 | 0.661 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eVNi: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv Nb_pv Ni_pv O |
Final Energy/Atom-6.7244 eV |
Corrected Energy-211.0553 eV
-211.0553 eV = -188.2841 eV (uncorrected energy) - 11.5346 eV (MP Advanced Correction) - 11.2366 eV (MP Anion 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)