Final Magnetic Moment4.000 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-3.056 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.066 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. |
Density3.33 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiVF4 + LiV3(OF3)2 |
Band Gap1.121 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 285.8 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 288.3 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 178.5 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 285.8 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 201.8 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 229.5 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 280.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 280.5 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 277.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 178.5 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 204.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 331.6 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 179.6 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 280.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 204.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 51.0 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 280.5 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 229.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 229.5 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 1> | 277.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 178.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 204.0 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 204.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 229.5 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 280.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 280.5 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 204.0 |
CdS (mp-672) | <0 0 1> | <1 0 -1> | 201.8 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 229.5 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 204.0 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 204.0 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 306.0 |
Te2W (mp-22693) | <0 1 1> | <1 1 1> | 288.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 255.0 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 269.4 |
BN (mp-984) | <0 0 1> | <1 0 -1> | 201.8 |
BN (mp-984) | <1 0 0> | <0 0 1> | 178.5 |
BN (mp-984) | <1 1 0> | <0 1 0> | 269.4 |
GaSe (mp-1943) | <1 0 1> | <0 1 1> | 277.0 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 76.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 280.5 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 204.0 |
MoS2 (mp-1434) | <1 1 1> | <0 0 1> | 229.5 |
Al (mp-134) | <1 0 0> | <0 0 1> | 178.5 |
Al (mp-134) | <1 1 0> | <0 0 1> | 204.0 |
MoS2 (mp-1434) | <0 0 1> | <1 0 -1> | 201.8 |
MoS2 (mp-1434) | <1 1 0> | <0 0 1> | 229.5 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 102.0 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 280.5 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 229.5 |
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 |
---|---|---|---|
LiVF4 (mp-764895) | 0.6391 | 0.024 | 3 |
Li2VF5 (mp-767661) | 0.6544 | 0.042 | 3 |
LiMnF4 (mp-778553) | 0.6058 | 0.059 | 3 |
LiMn2F7 (mp-763085) | 0.6407 | 0.019 | 3 |
Mn6O5F7 (mp-764079) | 0.6397 | 0.071 | 3 |
LiV2OF5 (mp-783911) | 0.3100 | 0.083 | 4 |
LiV2OF5 (mp-777617) | 0.4218 | 0.081 | 4 |
LiV2OF5 (mp-778879) | 0.2194 | 0.069 | 4 |
LiV2OF5 (mp-777086) | 0.0940 | 0.209 | 4 |
LiV2OF5 (mp-779058) | 0.1543 | 0.069 | 4 |
VO2 (mp-561637) | 0.7440 | 0.020 | 2 |
W9O13 (mvc-2899) | 0.7426 | 0.804 | 2 |
Ba3LiTa3Ti5O21 (mp-677212) | 0.7098 | 0.000 | 5 |
Li3ZrNb(TeO6)2 (mp-754249) | 0.6353 | 0.021 | 5 |
Ba3LiTi5Nb3O21 (mp-686745) | 0.7003 | 0.015 | 5 |
Ba6Li2Ti7Nb9O42 (mp-773084) | 0.7277 | 0.011 | 5 |
Ba6Li2Ta9Ti7O42 (mp-773118) | 0.7001 | 0.005 | 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-6.1740 eV |
Corrected Energy-238.5308 eV
-238.5308 eV = -222.2656 eV (uncorrected energy) - 13.4560 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)