Final Magnetic Moment0.000 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-2.748 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.034 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. |
Density3.76 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiTiVO4 + LiVO2 |
Band Gap1.276 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 MauguinC2/m [12] |
Hall-C 2y |
Point Group1 |
Crystal Systemmonoclinic |
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> | 198.9 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 162.8 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 108.5 |
AlN (mp-661) | <1 0 1> | <1 0 -1> | 312.8 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 308.5 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 195.5 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 144.7 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 343.6 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 289.4 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 325.6 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 162.8 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 231.4 |
BaF2 (mp-1029) | <1 1 1> | <1 0 1> | 140.8 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 271.3 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 144.7 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 77.1 |
GaN (mp-804) | <1 1 0> | <1 0 -1> | 312.8 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 144.7 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 281.6 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 343.6 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 307.5 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 144.7 |
SiO2 (mp-6930) | <1 1 1> | <1 0 -1> | 156.4 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 162.8 |
KCl (mp-23193) | <1 1 0> | <1 0 -1> | 117.3 |
KCl (mp-23193) | <1 1 1> | <1 0 1> | 140.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 289.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 217.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 325.6 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 271.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 325.6 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 289.4 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 307.5 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 54.3 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 325.6 |
ZnSe (mp-1190) | <1 1 1> | <1 0 1> | 328.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 144.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 273.7 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 90.4 |
CdS (mp-672) | <1 1 1> | <1 1 -1> | 259.4 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 343.6 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 198.9 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 144.7 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 237.6 |
YVO4 (mp-19133) | <1 1 0> | <1 0 -1> | 273.7 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 198.9 |
Te2W (mp-22693) | <0 1 0> | <1 0 -1> | 273.7 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 289.4 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 90.4 |
YVO4 (mp-19133) | <1 0 1> | <1 1 1> | 270.8 |
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 |
---|---|---|---|
Li9Co15O28 (mp-762878) | 0.3499 | 0.079 | 3 |
Li9Ni15O28 (mp-997538) | 0.3397 | 0.033 | 3 |
Li2V3O6 (mp-762971) | 0.1918 | 0.041 | 3 |
Y(MnS2)2 (mvc-16792) | 0.3443 | 0.065 | 3 |
LiCr2O4 (mvc-16816) | 0.3730 | 0.237 | 3 |
Li6Fe9CoO20 (mp-765392) | 0.2657 | 0.067 | 4 |
Li3Fe(Ni2O5)2 (mp-762767) | 0.2979 | 0.174 | 4 |
Li2Fe2CoO6 (mp-763080) | 0.2766 | 0.070 | 4 |
Li2Fe(CuO3)2 (mp-849389) | 0.2069 | 0.102 | 4 |
Li2Cr2CoO6 (mp-762918) | 0.2294 | 0.044 | 4 |
Ni3O4 (mp-714961) | 0.3786 | 0.000 | 2 |
Fe3O4 (mp-612405) | 0.4131 | 0.177 | 2 |
Ni3O4 (mp-656887) | 0.4029 | 0.000 | 2 |
Ni3O4 (mp-849536) | 0.4007 | 0.130 | 2 |
Ni3Cl4 (mp-1096769) | 0.4878 | 0.267 | 2 |
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-7.4742 eV |
Corrected Energy-179.5880 eV
-179.5880 eV = -164.4326 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction) - 6.7280 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)