Final Magnetic Moment1.000 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-2.062 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.126 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. |
Density2.35 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToV2O3 + LiV(CO3)2 + Li2CO3 + C |
Band Gap2.820 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> | 219.4 |
LaAlO3 (mp-2920) | <1 0 0> | <1 -1 0> | 223.2 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 219.4 |
AlN (mp-661) | <0 0 1> | <1 -1 0> | 279.0 |
AlN (mp-661) | <1 0 0> | <1 -1 -1> | 170.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 282.1 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 156.7 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 282.1 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 313.5 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 125.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 -1> | 224.4 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 331.9 |
BaF2 (mp-1029) | <1 0 0> | <1 0 -1> | 280.5 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 222.4 |
GaN (mp-804) | <0 0 1> | <1 -1 -1> | 170.5 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 166.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 94.0 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 221.3 |
SiO2 (mp-6930) | <0 0 1> | <1 -1 0> | 279.0 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 219.4 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 282.1 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 276.6 |
KCl (mp-23193) | <1 0 0> | <1 0 -1> | 280.5 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 222.4 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 219.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 221.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 125.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 -1 1> | 211.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 313.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 -1 1> | 281.8 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 219.4 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 1> | 282.6 |
LiNbO3 (mp-3731) | <1 0 1> | <0 1 0> | 311.4 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 222.4 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 331.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 276.6 |
ZnSe (mp-1190) | <1 0 0> | <1 0 -1> | 224.4 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 331.9 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 344.8 |
MoS2 (mp-1434) | <0 0 1> | <1 0 1> | 70.3 |
MoS2 (mp-1434) | <1 0 0> | <1 0 -1> | 280.5 |
MoS2 (mp-1434) | <1 0 1> | <1 0 -1> | 280.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 112.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 250.8 |
Al (mp-134) | <1 0 0> | <1 0 -1> | 112.2 |
Al (mp-134) | <1 1 1> | <0 0 1> | 250.8 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 266.9 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 282.1 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 133.4 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 344.8 |
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Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv V_pv C O |
Final Energy/Atom-7.0753 eV |
Corrected Energy-167.4488 eV
-167.4488 eV = -155.6574 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction) - 3.3640 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)