Final Magnetic Moment0.002 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-2.462 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.251 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. |
Density2.51 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2O + LiVO2 + LiF |
Band Gap2.113 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 1 0> | 328.7 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 1> | 212.0 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 287.6 |
GaN (mp-804) | <1 0 0> | <1 -1 0> | 282.9 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 265.0 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 246.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 199.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 299.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 313.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 232.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 314.2 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 205.4 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 232.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 225.7 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 225.7 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 205.4 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 166.3 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 318.0 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 232.8 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 261.8 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 314.2 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 123.3 |
Te2Mo (mp-602) | <1 0 1> | <1 -1 1> | 331.1 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 205.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 1> | 318.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 232.8 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 157.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 199.6 |
AlN (mp-661) | <1 1 0> | <1 -1 1> | 132.4 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 82.9 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 209.5 |
BN (mp-984) | <0 0 1> | <0 1 1> | 159.0 |
BN (mp-984) | <1 0 0> | <1 0 0> | 157.1 |
BN (mp-984) | <1 1 1> | <1 0 0> | 104.7 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 299.3 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 205.4 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 232.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 299.3 |
MoS2 (mp-1434) | <1 0 1> | <0 1 0> | 205.4 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 199.6 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 246.5 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 266.1 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 365.8 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 261.8 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 318.0 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 248.7 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 261.8 |
TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 123.3 |
TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 209.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 209.5 |
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 |
---|---|---|---|
Li3(FeO3)2 (mp-765423) | 0.3860 | 0.056 | 3 |
Li6(NiO2)5 (mp-762286) | 0.4022 | 0.117 | 3 |
Li6Bi2O7 (mp-768992) | 0.3695 | 0.020 | 3 |
Li6Tb2O7 (mp-562387) | 0.3781 | 0.102 | 3 |
Mg2Mn3O6 (mp-1003485) | 0.4034 | 0.111 | 3 |
Li6Mn2O5F2 (mp-767745) | 0.4410 | 0.076 | 4 |
Li6Mn2O5F2 (mp-767468) | 0.3566 | 0.079 | 4 |
Li6Mn(OF)3 (mp-767028) | 0.2338 | 0.088 | 4 |
Li4Mn5O9F (mp-766866) | 0.3355 | 0.066 | 4 |
Li6V2O5F2 (mp-765257) | 0.4436 | 0.253 | 4 |
Cr3N4 (mp-1014365) | 0.4495 | 0.268 | 2 |
Fe15O16 (mp-705551) | 0.5133 | 0.077 | 2 |
Cr3S4 (mp-1077959) | 0.6930 | 0.000 | 2 |
PbS (mp-1078696) | 0.5422 | 0.083 | 2 |
Ni5Cl6 (mp-1094110) | 0.6597 | 0.120 | 2 |
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-5.2200 eV |
Corrected Energy-146.0144 eV
Uncorrected energy = -135.7204 eV
Composition-based energy adjustment (-0.687 eV/atom x 6.0 atoms) = -4.1220 eV
Composition-based energy adjustment (-0.462 eV/atom x 6.0 atoms) = -2.7720 eV
Composition-based energy adjustment (-1.700 eV/atom x 2.0 atoms) = -3.4000 eV
Corrected energy = -146.0144 eV
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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)