Final Magnetic Moment6.807 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-2.765 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.073 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. |
Density3.84 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToV3O5 + LiTiVO4 + V2O3 + Li3VO4 |
Band Gap1.084 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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 213.4 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 243.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 274.4 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 274.4 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 243.9 |
GaN (mp-804) | <1 1 0> | <1 -1 1> | 260.6 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 342.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 91.5 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 171.4 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 243.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 -1 1> | 325.8 |
CdS (mp-672) | <0 0 1> | <1 -1 1> | 325.8 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 365.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 152.5 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 122.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 30.5 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 152.5 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 285.6 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 198.2 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 213.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 213.4 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 274.4 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 152.5 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 122.0 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 30.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 122.0 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 91.5 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 274.4 |
GaSe (mp-1943) | <1 0 1> | <1 1 1> | 208.3 |
LaAlO3 (mp-2920) | <0 0 1> | <1 -1 1> | 325.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 213.4 |
BN (mp-984) | <1 0 0> | <0 0 1> | 335.4 |
BN (mp-984) | <1 0 1> | <0 0 1> | 213.4 |
BN (mp-984) | <1 1 0> | <0 0 1> | 243.9 |
BN (mp-984) | <1 1 1> | <0 0 1> | 274.4 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 171.4 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 122.0 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 274.4 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 213.4 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 171.4 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 91.5 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 0> | 297.3 |
LiNbO3 (mp-3731) | <1 0 1> | <1 1 0> | 297.3 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 213.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 -1 1> | 325.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 274.4 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 213.4 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 274.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 228.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 285.6 |
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) | 0.1247 | 0.665 | 3 |
LiCr2O4 (mp-771523) | 0.1987 | 0.088 | 3 |
Ca(AgO2)2 (mvc-5243) | 0.2084 | 0.235 | 3 |
LiTi2O4 (mp-776170) | 0.1982 | 0.042 | 3 |
Mn2NiO4 (mp-690543) | 0.1975 | 0.041 | 3 |
Li4V3Fe5O16 (mp-772417) | 0.1212 | 0.077 | 4 |
Li4Mn5Cr3O16 (mp-772402) | 0.1151 | 0.054 | 4 |
Li4Mn3Fe5O16 (mp-772388) | 0.1185 | 0.048 | 4 |
Li4Cr3Fe5O16 (mp-772464) | 0.0836 | 0.899 | 4 |
Li4Cr5Co3O16 (mp-771854) | 0.1266 | 0.099 | 4 |
Fe3O4 (mp-715491) | 0.3234 | 0.017 | 2 |
Fe3O4 (mp-542433) | 0.3263 | 0.075 | 2 |
Cr3N4 (mp-1014358) | 0.2938 | 0.226 | 2 |
Fe3O4 (mp-650112) | 0.2954 | 0.060 | 2 |
Fe3O4 (mp-715558) | 0.3400 | 0.785 | 2 |
Li4Mn3Fe3(CuO8)2 (mp-767314) | 0.1022 | 5.833 | 5 |
Li4Mn3Ni3(SbO8)2 (mp-770685) | 0.0911 | 0.043 | 5 |
Li4Cr3Fe2Co3O16 (mp-763763) | 0.0978 | 0.614 | 5 |
Li4Ti3V3(FeO8)2 (mp-773674) | 0.0951 | 0.042 | 5 |
Li4Ti3Cr3(FeO8)2 (mp-776639) | 0.1010 | 0.061 | 5 |
Li3MnFeCo(PO4)3 (mp-764931) | 0.6713 | 0.017 | 6 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.6599 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.6649 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.6680 | 0.057 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.6694 | 0.466 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv Ti_pv V_pv O |
Final Energy/Atom-7.6310 eV |
Corrected Energy-233.1600 eV
Uncorrected energy = -213.6680 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Composition-based energy adjustment (-1.700 eV/atom x 5.0 atoms) = -8.5000 eV
Corrected energy = -233.1600 eV
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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)