Final Magnetic Moment2.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.730 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.109 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. |
Density3.23 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiVO2 + LiF |
Band Gap0.463 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 MauguinP2/c [13] |
Hall-P 2yc |
Point Group2/m |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 89.7 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 170.9 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 209.4 |
SiO2 (mp-6930) | <1 1 0> | <1 0 -1> | 142.6 |
SiO2 (mp-6930) | <1 1 1> | <1 0 -1> | 249.5 |
KCl (mp-23193) | <1 0 0> | <1 0 -1> | 320.8 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 275.0 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 275.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 273.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 213.9 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 268.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 273.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 -1> | 216.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 195.4 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 -1> | 216.0 |
InAs (mp-20305) | <1 0 0> | <1 0 -1> | 320.8 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 219.8 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 269.2 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 317.4 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 1> | 218.4 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 317.4 |
ZnSe (mp-1190) | <1 0 0> | <1 1 1> | 163.8 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 195.6 |
ZnSe (mp-1190) | <1 1 1> | <1 1 -1> | 302.5 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 146.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 142.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 1> | 273.1 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 117.3 |
AlN (mp-661) | <1 0 0> | <1 1 -1> | 172.8 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 73.3 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 170.9 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 146.5 |
CeO2 (mp-20194) | <1 0 0> | <1 0 -1> | 142.6 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 213.9 |
CeO2 (mp-20194) | <1 1 1> | <0 1 1> | 154.5 |
CdS (mp-672) | <0 0 1> | <1 1 -1> | 216.0 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 178.2 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 97.7 |
CdS (mp-672) | <1 1 0> | <1 1 -1> | 259.3 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 317.4 |
GaAs (mp-2534) | <1 0 0> | <1 1 1> | 163.8 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 195.6 |
GaAs (mp-2534) | <1 1 1> | <1 1 -1> | 302.5 |
BaF2 (mp-1029) | <1 0 0> | <1 0 -1> | 320.8 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 219.8 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 269.2 |
LiF (mp-1138) | <1 0 0> | <1 1 1> | 163.8 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 195.6 |
LiF (mp-1138) | <1 1 1> | <1 1 0> | 117.3 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 268.6 |
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 |
---|---|---|---|
LiFe3O4 (mp-773525) | 0.1668 | 0.041 | 3 |
Li2BiO3 (mp-769002) | 0.1746 | 0.032 | 3 |
Li2NbO3 (mp-781626) | 0.1757 | 0.100 | 3 |
LiCo3O4 (mp-771200) | 0.1814 | 0.110 | 3 |
LiMn3O4 (mp-691135) | 0.1726 | 0.020 | 3 |
Li5Ni5(SbO6)2 (mp-770990) | 0.1676 | 0.089 | 4 |
Li2TiCo2O5 (mp-770848) | 0.1558 | 0.060 | 4 |
Li3Fe(OF)2 (mp-778787) | 0.1372 | 0.066 | 4 |
Li3Fe2SnO6 (mp-773162) | 0.1661 | 0.056 | 4 |
Li2TiNi2O5 (mp-776671) | 0.1481 | 0.045 | 4 |
LiTe3 (mp-27466) | 0.2336 | 0.009 | 2 |
Bi2Te3 (mp-568390) | 0.3222 | 0.248 | 2 |
AgBr (mp-570301) | 0.3169 | 0.042 | 2 |
In2Se3 (mp-20830) | 0.3139 | 0.530 | 2 |
Sb2Te3 (mp-1080789) | 0.1965 | 0.128 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.6353 | 0.005 | 5 |
Hg (mp-982872) | 0.4040 | 0.020 | 1 |
Sb (mp-632286) | 0.4271 | 0.059 | 1 |
Se (mp-7755) | 0.4588 | 0.181 | 1 |
Te (mp-10654) | 0.4248 | 0.047 | 1 |
Te (mp-105) | 0.3174 | 0.047 | 1 |
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-5.7876 eV |
Corrected Energy-98.7746 eV
-98.7746 eV = -92.6015 eV (uncorrected energy) - 3.3640 eV (MP Advanced Correction) - 2.8092 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)