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-2.114 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.088 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. |
Density4.71 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCo2SnO4 + Li2V3CoO8 + Li3VO4 + SnO2 + Co3O4 |
Band Gap0.696 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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 216.1 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 216.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 216.1 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 173.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 123.5 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 277.9 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 262.1 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 216.1 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 92.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 277.9 |
GaAs (mp-2534) | <1 1 0> | <1 1 1> | 326.9 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 216.1 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 216.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 277.9 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 116.1 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 130.8 |
Al (mp-134) | <1 0 0> | <0 0 1> | 247.0 |
Al (mp-134) | <1 1 0> | <1 1 1> | 326.9 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 261.5 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 326.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 92.6 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 277.9 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 261.5 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 277.9 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 0> | 232.6 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 216.1 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 339.6 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 289.7 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 216.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 1> | 326.9 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 277.9 |
ZnSe (mp-1190) | <1 1 0> | <1 1 1> | 326.9 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 216.1 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 326.9 |
SiC (mp-7631) | <1 0 0> | <0 1 0> | 231.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 247.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 1> | 326.9 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 92.6 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 327.0 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 196.2 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 289.7 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 123.5 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 92.6 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 123.5 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 30.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 247.0 |
LiF (mp-1138) | <1 1 0> | <1 1 1> | 326.9 |
TiO2 (mp-2657) | <1 0 0> | <1 1 1> | 196.2 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 154.4 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 339.6 |
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) | 0.2083 | 0.074 | 3 |
Ca(AgO2)2 (mvc-5243) | 0.2733 | 0.235 | 3 |
Ca(WO2)2 (mvc-6346) | 0.2764 | 0.487 | 3 |
Ca(MoO2)2 (mvc-6227) | 0.2536 | 0.222 | 3 |
Zn7(SbO6)2 (mp-675797) | 0.2605 | 0.009 | 3 |
Li2Fe3NiO8 (mp-783903) | 0.1870 | 0.080 | 4 |
Li4Ti3V5O16 (mp-777694) | 0.1996 | 0.075 | 4 |
Li4V5Cr3O16 (mp-777002) | 0.2010 | 0.027 | 4 |
Li2FeCo3O8 (mp-761763) | 0.1986 | 0.039 | 4 |
Li4Cr3Fe5O16 (mp-772464) | 0.2012 | 0.899 | 4 |
Fe3O4 (mp-715491) | 0.4049 | 0.015 | 2 |
Si3N4 (mp-641539) | 0.3556 | 0.288 | 2 |
Ge3N4 (mp-641541) | 0.3323 | 0.208 | 2 |
Cr3N4 (mp-1014358) | 0.3890 | 0.227 | 2 |
Fe3O4 (mp-650112) | 0.3820 | 0.057 | 2 |
Li4Nb2Co3Ni3O16 (mp-762164) | 0.1528 | 0.070 | 5 |
Li4V3Ni3(SnO8)2 (mp-775442) | 0.1265 | 0.079 | 5 |
Li4Nb2Cr3Ni3O16 (mp-779200) | 0.1298 | 0.041 | 5 |
Li4Ti3Fe3(SbO8)2 (mp-865132) | 0.1304 | 0.048 | 5 |
Li4Ti3Fe2Cu3O16 (mp-778758) | 0.1448 | 0.064 | 5 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.6818 | 0.015 | 6 |
Li3MnFeCo(PO4)3 (mp-764708) | 0.6948 | 0.015 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.6891 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764707) | 0.6952 | 0.035 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.6906 | 0.661 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eVCo: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv V_pv Co Sn_d O |
Final Energy/Atom-6.4531 eV |
Corrected Energy-202.5918 eV
-202.5918 eV = -180.6872 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 10.6680 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)