Final Magnetic Moment8.000 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-3.139 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.038 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. |
Density3.30 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiVF4 + VF3 + LiV3(OF3)2 |
Band Gap1.335 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 51.0 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 204.1 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 255.1 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 255.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 51.0 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 187.3 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 204.1 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 255.1 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 306.2 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 306.2 |
TePb (mp-19717) | <1 1 1> | <1 0 -1> | 286.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 51.0 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 116.7 |
BN (mp-984) | <1 0 1> | <1 0 0> | 280.9 |
BN (mp-984) | <1 1 1> | <1 0 0> | 280.9 |
KCl (mp-23193) | <1 1 0> | <1 0 -1> | 286.5 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 280.9 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 93.6 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 153.1 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 153.1 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 204.1 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 204.1 |
Al (mp-134) | <1 1 0> | <0 0 1> | 204.1 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 255.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 204.1 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 286.5 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 153.1 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 204.1 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 280.9 |
SiC (mp-7631) | <0 0 1> | <1 0 1> | 116.7 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 204.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 153.1 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 93.6 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 -1> | 286.5 |
LiTaO3 (mp-3666) | <1 0 1> | <0 0 1> | 153.1 |
MgO (mp-1265) | <1 1 0> | <1 0 1> | 233.4 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 153.1 |
C (mp-66) | <1 0 0> | <1 1 0> | 190.6 |
GdScO3 (mp-5690) | <1 1 1> | <0 0 1> | 204.1 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 51.0 |
Mg (mp-153) | <1 1 0> | <1 0 1> | 116.7 |
C (mp-48) | <1 0 0> | <0 0 1> | 153.1 |
ZrO2 (mp-2858) | <0 1 0> | <0 0 1> | 306.2 |
ZrO2 (mp-2858) | <1 0 -1> | <0 0 1> | 255.1 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 1> | 116.7 |
ZrO2 (mp-2858) | <1 0 1> | <0 0 1> | 255.1 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 -1> | 95.5 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 190.6 |
SiC (mp-8062) | <1 1 1> | <1 0 1> | 233.4 |
CdWO4 (mp-19387) | <1 0 0> | <1 0 0> | 93.6 |
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 |
---|---|---|---|
Cu(TeO3)4 (mp-756573) | 0.3601 | 0.091 | 3 |
V7(WO5)6 (mp-774948) | 0.3950 | 0.097 | 3 |
Ni(TeO3)4 (mp-771470) | 0.4863 | 0.087 | 3 |
Fe(SbO3)4 (mp-770991) | 0.4286 | 0.084 | 3 |
Ti7(WO5)6 (mp-853224) | 0.4242 | 0.070 | 3 |
LiV4OF11 (mp-780771) | 0.1616 | 0.085 | 4 |
LiV4OF11 (mp-779815) | 0.2447 | 0.047 | 4 |
LiV4OF11 (mp-777077) | 0.2524 | 0.042 | 4 |
LiV4OF11 (mp-778629) | 0.0812 | 0.037 | 4 |
LiV4OF11 (mp-779759) | 0.2477 | 0.062 | 4 |
Bi3O7 (mvc-9064) | 0.7284 | 0.141 | 2 |
Sb3O7 (mvc-9074) | 0.6645 | 0.112 | 2 |
LiNbTe2WO12 (mp-764339) | 0.2692 | 0.022 | 5 |
LiNbTe2WO12 (mp-770746) | 0.4040 | 0.025 | 5 |
LiSbTe2WO12 (mp-769943) | 0.4336 | 0.039 | 5 |
LiVTe2WO12 (mp-770705) | 0.2152 | 0.064 | 5 |
LiVTe(WO6)2 (mp-765616) | 0.4586 | 0.048 | 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-6.1622 eV |
Corrected Energy-224.3742 eV
-224.3742 eV = -209.5136 eV (uncorrected energy) - 13.4560 eV (MP Advanced Correction) - 1.4046 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)