Final Magnetic Moment1.001 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-2.973 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.024 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. |
Density3.14 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2VF6 + VO2 |
Band Gap1.909 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 [5] |
HallC 2y |
Point Group2 |
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 1 0> | 125.5 |
LaAlO3 (mp-2920) | <1 1 1> | <1 1 0> | 125.5 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 178.8 |
AlN (mp-661) | <1 0 0> | <1 0 -1> | 234.6 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 111.7 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 290.5 |
CeO2 (mp-20194) | <1 1 1> | <1 1 0> | 313.7 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 188.2 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 125.5 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 357.6 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 250.9 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 125.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 290.5 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 201.1 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 293.6 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 188.2 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 313.7 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 178.8 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 245.8 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 201.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 188.2 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 268.2 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 201.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 290.5 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 188.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 201.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 188.2 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 290.5 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 281.8 |
CdS (mp-672) | <1 1 0> | <1 1 -1> | 248.8 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 201.1 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 223.5 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 188.2 |
Te2W (mp-22693) | <0 0 1> | <1 0 -1> | 176.0 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 220.2 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 290.5 |
YVO4 (mp-19133) | <1 0 0> | <1 0 -1> | 176.0 |
Te2Mo (mp-602) | <0 0 1> | <1 0 -1> | 176.0 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 220.2 |
Te2Mo (mp-602) | <1 1 0> | <1 0 1> | 293.6 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 89.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 313.7 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 111.7 |
BN (mp-984) | <1 1 0> | <1 0 -1> | 234.6 |
Te2W (mp-22693) | <1 0 0> | <1 0 1> | 293.6 |
Te2W (mp-22693) | <1 1 0> | <1 0 1> | 220.2 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 201.1 |
YVO4 (mp-19133) | <1 1 0> | <1 1 -1> | 248.8 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 335.2 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 44.7 |
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 |
---|---|---|---|
LiMnF4 (mp-778553) | 0.6860 | 0.050 | 3 |
LiFeF4 (mp-777525) | 0.6820 | 0.371 | 3 |
Nb2SbO6 (mp-755840) | 0.6110 | 0.069 | 3 |
Fe2Se2O7 (mp-561440) | 0.6460 | 0.505 | 3 |
Ga2WO6 (mp-770715) | 0.6350 | 0.091 | 3 |
LiCo(WO4)2 (mp-25483) | 0.6149 | 0.135 | 4 |
Zn4Te3W5O18 (mvc-3153) | 0.6634 | 0.288 | 4 |
Mg4Te3W5O18 (mvc-3150) | 0.6756 | 0.368 | 4 |
AlV(WO4)2 (mvc-603) | 0.6214 | 0.169 | 4 |
LiVOF3 (mp-771681) | 0.6235 | 0.178 | 4 |
Li3ZrNb(TeO6)2 (mp-754249) | 0.7462 | 0.021 | 5 |
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-5.9428 eV |
Corrected Energy-78.8597 eV
Uncorrected energy = -71.3137 eV
Composition-based energy adjustment (-0.687 eV/atom x 2.0 atoms) = -1.3740 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 = -78.8597 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)