Final Magnetic Moment0.005 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-2.443 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.128 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. |
Density3.47 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi3VO4 + V2O3 + LiF |
Band Gap1.019 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) | <1 0 1> | <0 0 1> | 298.0 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 241.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 160.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 160.5 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 137.6 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 252.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 321.0 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 327.5 |
BaF2 (mp-1029) | <1 0 0> | <1 -1 0> | 349.9 |
GaN (mp-804) | <1 0 1> | <1 0 -1> | 152.5 |
LaAlO3 (mp-2920) | <0 0 1> | <1 -1 1> | 274.2 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 141.7 |
CeO2 (mp-20194) | <1 1 0> | <1 -1 1> | 164.5 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 333.1 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 237.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 183.4 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 91.7 |
GaN (mp-804) | <1 1 1> | <1 0 -1> | 152.5 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 236.2 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 137.6 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 183.4 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 45.9 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 252.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 252.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 91.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 -1 0> | 250.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 161.1 |
InAs (mp-20305) | <1 0 0> | <1 1 1> | 258.8 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 161.1 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 327.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 254.2 |
CdS (mp-672) | <0 0 1> | <1 1 -1> | 243.5 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 218.3 |
LiF (mp-1138) | <1 1 0> | <0 1 -1> | 302.0 |
Te2W (mp-22693) | <0 0 1> | <1 0 -1> | 152.5 |
Te2W (mp-22693) | <0 1 0> | <1 1 -1> | 162.3 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 183.4 |
YVO4 (mp-19133) | <1 1 1> | <1 -1 0> | 250.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 -1> | 302.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 321.0 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 114.6 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 298.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 275.1 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 321.0 |
Te2Mo (mp-602) | <0 0 1> | <1 1 -1> | 243.5 |
Ag (mp-124) | <1 0 0> | <1 1 -1> | 243.5 |
Ag (mp-124) | <1 1 1> | <1 1 -1> | 243.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 298.0 |
YVO4 (mp-19133) | <1 1 0> | <0 1 -1> | 251.7 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 252.2 |
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 |
---|---|---|---|
Li4V5O10 (mp-762292) | 0.2985 | 0.048 | 3 |
Li6Mn5O12 (mp-780141) | 0.2936 | 0.662 | 3 |
Li4Mn7O12 (mp-762419) | 0.2638 | 0.051 | 3 |
Li8Cr2O9 (mp-770861) | 0.2733 | 0.091 | 3 |
Li8Nb2S9 (mp-769036) | 0.2709 | 0.040 | 3 |
Li4Mn3(FeO5)2 (mp-767670) | 0.2314 | 0.072 | 4 |
Li4V3(FeO5)2 (mp-763759) | 0.2712 | 0.082 | 4 |
Li7V4O11F (mp-764844) | 0.2513 | 0.133 | 4 |
Li4Mn5(FeO6)2 (mp-762805) | 0.2361 | 0.055 | 4 |
Li4Fe2Ni3O10 (mp-767956) | 0.2867 | 0.357 | 4 |
Ti10O11 (mp-684733) | 0.5182 | 0.146 | 2 |
Ni5O6 (mp-782702) | 0.5052 | 0.041 | 2 |
Fe10O11 (mp-764330) | 0.5063 | 0.057 | 2 |
Ni5Cl6 (mp-1094110) | 0.5035 | 0.120 | 2 |
Fe10O11 (mp-714908) | 0.4779 | 0.046 | 2 |
Li6Mn3Cr2Fe3O16 (mp-861553) | 0.3658 | 0.882 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv V_pv O F |
Final Energy/Atom-6.4034 eV |
Corrected Energy-162.0976 eV
Uncorrected energy = -147.2786 eV
Composition-based energy adjustment (-0.687 eV/atom x 11.0 atoms) = -7.5570 eV
Composition-based energy adjustment (-0.462 eV/atom x 1.0 atoms) = -0.4620 eV
Composition-based energy adjustment (-1.700 eV/atom x 4.0 atoms) = -6.8000 eV
Corrected energy = -162.0976 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)