Final Magnetic Moment0.412 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-2.333 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.393 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. |
Density3.89 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiMnVO4 + Mn5V4O12 + V2O3 + Li3VO4 |
Band Gap0.816 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 [2] |
Hall-P 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 246.9 |
AlN (mp-661) | <1 0 0> | <1 -1 0> | 205.8 |
AlN (mp-661) | <1 0 1> | <1 1 -1> | 263.2 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 319.2 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 141.1 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 314.6 |
CeO2 (mp-20194) | <1 0 0> | <1 1 1> | 240.7 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 196.6 |
GaAs (mp-2534) | <1 1 0> | <0 1 -1> | 234.3 |
CeO2 (mp-20194) | <1 1 1> | <1 1 0> | 319.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 343.6 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 278.3 |
BaF2 (mp-1029) | <1 1 1> | <0 1 1> | 139.2 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 214.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 246.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 317.4 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 260.9 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 136.8 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 317.4 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 275.3 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 282.2 |
KCl (mp-23193) | <1 0 0> | <1 0 -1> | 293.9 |
KCl (mp-23193) | <1 1 1> | <0 1 1> | 139.2 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 -1> | 234.3 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 1> | 231.9 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 1> | 144.4 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 343.6 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 273.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 157.3 |
ZnSe (mp-1190) | <1 1 0> | <0 1 -1> | 234.3 |
ZnSe (mp-1190) | <1 1 1> | <1 -1 0> | 274.4 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 196.6 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 139.2 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 231.9 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 196.6 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 257.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 196.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 118.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 314.6 |
Te2W (mp-22693) | <0 0 1> | <1 0 -1> | 293.9 |
Te2W (mp-22693) | <0 1 0> | <1 -1 0> | 205.8 |
Te2W (mp-22693) | <1 0 0> | <0 1 -1> | 292.8 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 240.7 |
LiF (mp-1138) | <1 0 0> | <0 1 -1> | 117.1 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 118.0 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 231.9 |
YVO4 (mp-19133) | <0 0 1> | <1 -1 -1> | 150.7 |
YVO4 (mp-19133) | <1 0 1> | <0 1 -1> | 292.8 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 260.9 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 176.4 |
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 |
---|---|---|---|
Li7Ni13O24 (mp-762449) | 0.2521 | 0.046 | 3 |
Li3(NiO2)5 (mp-762165) | 0.2548 | 0.041 | 3 |
Li9Co15O28 (mp-762878) | 0.2146 | 0.064 | 3 |
Li3V5O10 (mp-767752) | 0.2168 | 0.207 | 3 |
Li9Ni15O28 (mp-997538) | 0.2568 | 0.033 | 3 |
Li6FeCo9O20 (mp-763063) | 0.2412 | 0.108 | 4 |
Li4Ti3(FeO4)3 (mp-762695) | 0.2372 | 0.165 | 4 |
Li2Mn2CoO6 (mp-779065) | 0.2146 | 0.077 | 4 |
Li4Co3(NiO4)3 (mp-778575) | 0.2083 | 0.019 | 4 |
Li4Cr3(CoO4)3 (mp-763111) | 0.1457 | 0.034 | 4 |
Ni3O4 (mp-714961) | 0.4184 | 0.000 | 2 |
Fe3O4 (mp-715614) | 0.4581 | 0.468 | 2 |
Fe3O4 (mp-612405) | 0.4252 | 0.876 | 2 |
Ni3O4 (mp-656887) | 0.4075 | 0.000 | 2 |
Ni3O4 (mp-849536) | 0.4410 | 0.130 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eVV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv V_pv O |
Final Energy/Atom-6.7245 eV |
Corrected Energy-166.4566 eV
-166.4566 eV = -147.9394 eV (uncorrected energy) - 10.0897 eV (MP Advanced Correction) - 8.4275 eV (MP Anion 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)