Final Magnetic Moment0.022 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingAFM |
Formation Energy / Atom-2.744 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.032 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. |
Density4.03 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiVO2 + Li2Ti3VO8 + Li2TiO3 + V |
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 MauguinI4m2 [119] |
HallI 4 2 |
Point Group222 |
Crystal Systemtetragonal |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 286.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 222.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 342.6 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 202.6 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 308.4 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 202.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 154.2 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 322.4 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 34.3 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 143.3 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 171.3 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 152.0 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 107.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 239.9 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 198.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 205.6 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 143.3 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 274.1 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 179.1 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 303.9 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 291.2 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 143.3 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 107.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 85.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 160.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 158.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 137.1 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 171.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 303.9 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 277.9 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 152.0 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 107.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 34.3 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 143.3 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 171.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 17.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 71.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 85.7 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 119.1 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 85.7 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 188.5 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 274.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 17.1 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 71.6 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 85.7 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 325.5 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 325.5 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 286.6 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 274.1 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 277.9 |
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 |
---|---|---|---|
LiVO2 (mp-698647) | 0.1743 | 0.036 | 3 |
HoAgSe2 (mp-675376) | 0.1934 | 0.040 | 3 |
LiFeO2 (mp-18782) | 0.2186 | 0.020 | 3 |
NaAsSe2 (mp-34663) | 0.2119 | 0.115 | 3 |
Li3NbO4 (mp-36086) | 0.1205 | 0.067 | 3 |
Te2Au (mp-1662) | 0.5331 | 0.018 | 2 |
NaTe3 (mp-28478) | 0.4251 | 0.000 | 2 |
LiTe3 (mp-27466) | 0.3478 | 0.009 | 2 |
Sb2Te3 (mp-1080789) | 0.5063 | 0.128 | 2 |
Te2Au (mp-567525) | 0.5436 | 0.018 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.6497 | 0.005 | 5 |
Hg (mp-982872) | 0.7029 | 0.020 | 1 |
Sb (mp-632286) | 0.6338 | 0.059 | 1 |
Te (mp-570459) | 0.6462 | 0.044 | 1 |
Te (mp-10654) | 0.7410 | 0.047 | 1 |
Te (mp-105) | 0.6064 | 0.047 | 1 |
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-7.2557 eV |
Corrected Energy-125.0742 eV
-125.0742 eV = -116.0919 eV (uncorrected energy) - 5.6183 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)