Final Magnetic Moment6.000 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-2.358 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.033 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. |
Density4.68 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2Ti3NiO8 + LiNiSbO4 |
Band Gap1.016 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaN (mp-804) | <0 0 1> | <1 0 0> | 289.4 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 116.2 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 118.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 247.7 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 231.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 123.8 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 201.5 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 100.7 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 289.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 247.7 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 309.6 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 201.5 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 309.6 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 185.8 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 173.7 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 123.8 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 61.9 |
BN (mp-984) | <0 0 1> | <1 0 0> | 289.4 |
BN (mp-984) | <1 1 0> | <0 1 1> | 236.5 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 201.5 |
MoS2 (mp-1434) | <1 0 0> | <0 1 0> | 201.5 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 185.8 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 309.6 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 1> | 255.6 |
Al (mp-134) | <1 0 0> | <0 0 1> | 247.7 |
LiTaO3 (mp-3666) | <1 0 1> | <0 0 1> | 309.6 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 231.6 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 231.6 |
SiC (mp-7631) | <1 0 1> | <0 1 1> | 236.5 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 123.8 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 185.8 |
TiO2 (mp-2657) | <1 0 0> | <0 1 1> | 236.5 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 185.8 |
LiTaO3 (mp-3666) | <1 1 0> | <1 0 1> | 255.6 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 123.8 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 61.9 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 309.6 |
C (mp-66) | <1 0 0> | <1 0 1> | 255.6 |
C (mp-66) | <1 1 0> | <1 0 1> | 255.6 |
Mg (mp-153) | <0 0 1> | <0 1 0> | 201.5 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 100.7 |
Mg (mp-153) | <1 0 1> | <1 0 1> | 170.4 |
Mg (mp-153) | <1 1 0> | <1 1 1> | 263.9 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 247.7 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 247.7 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 247.7 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 173.7 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 173.7 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 173.7 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 247.7 |
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) | 0.1629 | 0.074 | 3 |
Ca(AgO2)2 (mvc-5243) | 0.2121 | 0.235 | 3 |
Ca(MoO2)2 (mvc-6227) | 0.1885 | 0.222 | 3 |
Ca(AgO2)2 (mvc-4859) | 0.2294 | 0.228 | 3 |
Zn7(SbO6)2 (mp-675797) | 0.2168 | 0.009 | 3 |
Li4V3Fe5O16 (mp-772417) | 0.1515 | 0.077 | 4 |
Li4Mn5Cr3O16 (mp-772402) | 0.1493 | 0.054 | 4 |
Li4Mn3Sn5O16 (mp-773180) | 0.1546 | 0.005 | 4 |
Li4Mn5Ni3O16 (mp-769859) | 0.1449 | 0.060 | 4 |
Li4Fe5Cu3O16 (mp-771929) | 0.1458 | 0.069 | 4 |
Fe3O4 (mp-715491) | 0.3555 | 0.015 | 2 |
Si3N4 (mp-641539) | 0.3590 | 0.288 | 2 |
Ge3N4 (mp-641541) | 0.3570 | 0.208 | 2 |
Cr3N4 (mp-1014358) | 0.3096 | 0.227 | 2 |
Fe3O4 (mp-650112) | 0.3303 | 0.057 | 2 |
Li4V3Ni3(SbO8)2 (mp-767203) | 0.1074 | 0.026 | 5 |
Li4Ti3Fe3(SbO8)2 (mp-865132) | 0.1115 | 0.048 | 5 |
Li4Ti3Co3(SbO8)2 (mp-773988) | 0.0587 | 0.041 | 5 |
Li4Mn2V3Cr3O16 (mp-773971) | 0.1310 | 0.075 | 5 |
Li4Ti3Fe2Cu3O16 (mp-778758) | 0.1270 | 0.064 | 5 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.6368 | 0.015 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.6435 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764707) | 0.6501 | 0.035 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.6489 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.6464 | 0.661 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Ti_pv Ni_pv Sb O |
Final Energy/Atom-6.5852 eV |
Corrected Energy-202.1150 eV
-202.1150 eV = -184.3864 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 6.4920 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)