Final Magnetic Moment10.000 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-2.673 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.029 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. |
Density4.50 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiCrSnO4 + Sn5O6 + LiTiCrO4 + Li2TiO3 + SnO2 |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 1 0> | 234.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 123.4 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 101.4 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 170.4 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 264.9 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 175.9 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 264.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 246.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 202.8 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 293.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 246.8 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 185.1 |
Fe2O3 (mp-24972) | <1 0 1> | <0 0 1> | 308.5 |
Fe2O3 (mp-24972) | <1 1 0> | <1 0 1> | 255.6 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 308.5 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 202.8 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 175.9 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 123.4 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 61.7 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 175.9 |
BN (mp-984) | <0 0 1> | <1 0 0> | 175.9 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 185.1 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 308.5 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 1> | 255.6 |
Al (mp-134) | <1 0 0> | <0 0 1> | 246.8 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 234.6 |
SiC (mp-7631) | <1 0 0> | <1 1 0> | 234.3 |
SiC (mp-7631) | <1 0 1> | <0 1 1> | 237.4 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 185.1 |
LiTaO3 (mp-3666) | <1 0 1> | <0 0 1> | 308.5 |
LiTaO3 (mp-3666) | <1 1 0> | <1 0 1> | 255.6 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 123.4 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 185.1 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 175.9 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 61.7 |
TiO2 (mp-2657) | <1 0 0> | <1 1 1> | 264.9 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 308.5 |
C (mp-66) | <1 0 0> | <0 1 0> | 101.4 |
C (mp-66) | <1 1 0> | <1 0 0> | 175.9 |
C (mp-66) | <1 1 1> | <1 0 0> | 175.9 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 101.4 |
Mg (mp-153) | <1 0 1> | <1 0 1> | 170.4 |
Mg (mp-153) | <1 1 0> | <1 1 1> | 264.9 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 175.9 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 246.8 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 175.9 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 246.8 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 293.2 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 175.9 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 234.6 |
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) | 0.1700 | 0.074 | 3 |
Fe19Co5O32 (mp-762884) | 0.1782 | 0.129 | 3 |
Mn19Fe17O48 (mp-706492) | 0.1880 | 0.068 | 3 |
Mg(NiO2)2 (mvc-10236) | 0.1873 | 0.040 | 3 |
Co2SnO4 (mp-706412) | 0.1520 | 0.019 | 3 |
Li4Mn3Fe5O16 (mp-772388) | 0.0965 | 0.049 | 4 |
Li2Ti3NbO8 (mp-775796) | 0.1104 | 0.083 | 4 |
Li2Fe3SnO8 (mp-773163) | 0.0852 | 0.007 | 4 |
Li4Cr3Sn5O16 (mp-773182) | 0.1173 | 0.028 | 4 |
Li2Ti3SnO8 (mp-771832) | 0.1202 | 0.106 | 4 |
Fe3O4 (mp-542433) | 0.2606 | 0.072 | 2 |
Fe3O4 (mp-650112) | 0.2585 | 0.057 | 2 |
Fe3O4 (mp-715558) | 0.2672 | 0.076 | 2 |
Fe3O4 (mp-716052) | 0.2726 | 0.073 | 2 |
Fe3O4 (mp-715811) | 0.2679 | 0.076 | 2 |
Li4Mn3Fe3(NiO8)2 (mp-769561) | 0.1198 | 0.065 | 5 |
Li4Mn3Fe3(CuO8)2 (mp-767314) | 0.1159 | 0.057 | 5 |
Li4Ti3Cr3(WO8)2 (mp-773537) | 0.0724 | 0.043 | 5 |
Li4Fe3Co3(SnO8)2 (mp-793779) | 0.1112 | 0.052 | 5 |
Li4Ti3Fe2Co3O16 (mp-763107) | 0.1190 | 0.052 | 5 |
Li3MnFeCo(PO4)3 (mp-764931) | 0.7174 | 0.015 | 6 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.7059 | 0.015 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.7099 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.7110 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.7158 | 0.661 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Li_sv Ti_pv Cr_pv Sn_d O |
Final Energy/Atom-7.3231 eV |
Corrected Energy-222.3230 eV
-222.3230 eV = -205.0474 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 6.0390 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)