Final Magnetic Moment0.010 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-3.044 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.230 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. |
Density3.36 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiVF4 + LiV3(OF3)2 |
Band Gap1.555 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 0 1> | 255.4 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 141.9 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 312.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 85.1 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 113.5 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 28.4 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 228.4 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 255.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 368.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 255.4 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 85.1 |
CeO2 (mp-20194) | <1 1 1> | <0 1 1> | 210.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 141.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 85.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 255.4 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 28.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 312.2 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 28.4 |
SiO2 (mp-6930) | <1 1 1> | <1 1 -1> | 261.6 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 281.2 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 141.9 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 141.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 227.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 312.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 258.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 368.9 |
CdS (mp-672) | <1 0 0> | <0 1 -1> | 249.4 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 228.4 |
LiF (mp-1138) | <1 0 0> | <0 1 -1> | 249.4 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 312.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 -1> | 249.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 300.4 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 283.8 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 368.9 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 300.4 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 198.7 |
YVO4 (mp-19133) | <1 1 1> | <0 1 -1> | 249.4 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 255.4 |
GaSe (mp-1943) | <1 0 1> | <1 -1 1> | 277.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 170.3 |
BN (mp-984) | <1 0 0> | <1 1 -1> | 174.4 |
Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 210.9 |
Te2Mo (mp-602) | <1 1 1> | <0 1 -1> | 187.1 |
Ag (mp-124) | <1 0 0> | <1 -1 1> | 277.2 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 227.0 |
Ag (mp-124) | <1 1 1> | <0 1 1> | 210.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 198.7 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 1> | 70.3 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 312.2 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 312.2 |
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 |
---|---|---|---|
Cu(TeO3)4 (mp-756573) | 0.5721 | 0.089 | 3 |
Fe(SbO3)4 (mp-770991) | 0.5418 | 0.209 | 3 |
V(SbO3)4 (mp-770857) | 0.5570 | 0.046 | 3 |
Mn(SbO3)4 (mp-773338) | 0.5260 | 0.037 | 3 |
Ta2ZnO6 (mvc-1666) | 0.5858 | 0.058 | 3 |
LiV2OF5 (mp-777617) | 0.2255 | 0.081 | 4 |
LiV2OF5 (mp-853273) | 0.3136 | 0.186 | 4 |
LiV2OF5 (mp-850443) | 0.2700 | 0.094 | 4 |
LiV2OF5 (mp-777088) | 0.3135 | 0.063 | 4 |
LiV2OF5 (mp-778300) | 0.3082 | 0.105 | 4 |
Ta2O5 (mp-10390) | 0.7468 | 0.014 | 2 |
LiNbTe2WO12 (mp-764339) | 0.6342 | 0.022 | 5 |
Li7Zr3Nb(TeO6)4 (mp-766103) | 0.6419 | 0.012 | 5 |
Li3ZrNb(TeO6)2 (mp-754249) | 0.5146 | 0.021 | 5 |
LiSbTe2WO12 (mp-769943) | 0.6433 | 0.039 | 5 |
LiVTe2WO12 (mp-770705) | 0.6024 | 0.064 | 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-6.0104 eV |
Corrected Energy-174.4810 eV
-174.4810 eV = -162.2821 eV (uncorrected energy) - 10.0920 eV (MP Advanced Correction) - 2.1069 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)