Final Magnetic Moment0.999 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-3.043 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.005 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. |
Density2.99 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2VOF4 |
Band Gap2.191 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 MauguinCc [9] |
HallC 2yc |
Point Groupm |
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 0> | 359.8 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 143.9 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 107.9 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 232.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 -1> | 261.3 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 143.9 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 287.8 |
BaF2 (mp-1029) | <1 0 0> | <1 0 -1> | 209.0 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 222.0 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 205.3 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 179.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 265.0 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 143.9 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 179.9 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 143.9 |
KCl (mp-23193) | <1 0 0> | <1 0 -1> | 209.0 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 222.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 -1> | 172.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 -1> | 261.3 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 222.0 |
InAs (mp-20305) | <1 1 1> | <0 1 1> | 259.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 -1> | 261.3 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 143.9 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 287.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 209.0 |
CdS (mp-672) | <0 0 1> | <1 0 -1> | 156.8 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 309.3 |
CdS (mp-672) | <1 1 0> | <1 1 -1> | 258.3 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 261.3 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 148.0 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 287.8 |
Te2W (mp-22693) | <1 1 0> | <1 0 0> | 107.9 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 251.8 |
YVO4 (mp-19133) | <1 1 0> | <1 0 -1> | 261.3 |
TePb (mp-19717) | <1 0 0> | <1 0 -1> | 209.0 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 323.8 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 72.0 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 179.9 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 107.9 |
Te2Mo (mp-602) | <0 0 1> | <1 0 -1> | 261.3 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 107.9 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 287.8 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 72.0 |
Ag (mp-124) | <1 1 1> | <1 0 1> | 148.0 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 179.9 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 205.3 |
BN (mp-984) | <0 0 1> | <1 0 0> | 107.9 |
BN (mp-984) | <1 0 0> | <1 0 -1> | 156.8 |
BN (mp-984) | <1 0 1> | <0 0 1> | 159.0 |
BN (mp-984) | <1 1 0> | <0 1 1> | 259.7 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MnOF (mp-763936) | 0.4876 | 0.067 | 3 |
Er2TiO5 (mp-756443) | 0.5287 | 0.086 | 3 |
ZrTiO4 (mp-753891) | 0.4932 | 0.044 | 3 |
ZrTi2O6 (mp-757504) | 0.5258 | 0.047 | 3 |
Na4ReN3 (mp-10419) | 0.4888 | 0.000 | 3 |
LuCu(WO4)2 (mp-505162) | 0.5299 | 0.034 | 4 |
Ca2BiWO6 (mvc-5969) | 0.4900 | 0.139 | 4 |
YbCu(WO4)2 (mp-541004) | 0.5180 | 0.000 | 4 |
YMn(WO4)2 (mvc-703) | 0.5280 | 0.018 | 4 |
YTi(WO4)2 (mvc-785) | 0.4888 | 0.150 | 4 |
NbO2 (mp-821) | 0.6668 | 0.003 | 2 |
Pb3O4 (mp-21452) | 0.6165 | 0.000 | 2 |
Pb2O3 (mp-20078) | 0.6242 | 0.009 | 2 |
TiO2 (mvc-11500) | 0.6814 | 0.074 | 2 |
Pb3O4 (mp-22633) | 0.6302 | 0.000 | 2 |
RbLi2Cr2(BO3)3 (mp-770630) | 0.7452 | 0.216 | 5 |
Li4VCr(WO6)2 (mp-761696) | 0.6958 | 0.050 | 5 |
CaCo2Te3(ClO4)2 (mp-646538) | 0.5970 | 0.068 | 5 |
Li4VFe(WO6)2 (mp-761519) | 0.7219 | 0.070 | 5 |
NaLiV(OF)2 (mp-764851) | 0.6378 | 0.078 | 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-5.6858 eV |
Corrected Energy-95.7414 eV
-95.7414 eV = -90.9728 eV (uncorrected energy) - 3.3640 eV (MP Advanced Correction) - 1.4046 eV (MP Anion Correction)
|
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)