Final Magnetic Moment0.013 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-2.617 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.099 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 ToLiVO2 + LiF |
Band Gap1.198 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 MauguinCm [8] |
HallC 2y |
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) | <1 0 0> | <1 0 1> | 325.9 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 125.7 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 325.9 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 220.0 |
CeO2 (mp-20194) | <1 0 0> | <1 0 -1> | 235.3 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 325.9 |
GaAs (mp-2534) | <1 0 0> | <1 0 -1> | 329.4 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 220.0 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 345.8 |
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 282.3 |
BaF2 (mp-1029) | <1 1 1> | <1 0 -1> | 141.2 |
GaN (mp-804) | <0 0 1> | <1 0 -1> | 235.3 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 251.5 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 130.4 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 282.9 |
SiO2 (mp-6930) | <0 0 1> | <1 0 -1> | 282.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 282.9 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 345.8 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 260.7 |
KCl (mp-23193) | <1 1 0> | <1 0 -1> | 282.3 |
KCl (mp-23193) | <1 1 1> | <1 0 -1> | 141.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 -1> | 329.4 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 220.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 329.4 |
InAs (mp-20305) | <1 0 0> | <1 0 -1> | 188.2 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 260.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 284.2 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 314.4 |
CdS (mp-672) | <1 0 1> | <1 0 -1> | 329.4 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 251.5 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 314.4 |
Te2W (mp-22693) | <0 0 1> | <1 0 -1> | 329.4 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 157.2 |
YVO4 (mp-19133) | <0 0 1> | <1 1 0> | 156.2 |
YVO4 (mp-19133) | <1 1 0> | <1 0 -1> | 329.4 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 314.4 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 142.1 |
Te2Mo (mp-602) | <0 0 1> | <1 0 -1> | 188.2 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 157.2 |
Te2Mo (mp-602) | <1 0 1> | <1 0 -1> | 282.3 |
Te2Mo (mp-602) | <1 1 0> | <1 0 -1> | 94.1 |
Te2Mo (mp-602) | <1 1 1> | <1 0 -1> | 94.1 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 125.7 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 125.7 |
Ag (mp-124) | <1 1 1> | <1 0 -1> | 94.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 125.7 |
GaSe (mp-1943) | <0 0 1> | <1 0 -1> | 329.4 |
BN (mp-984) | <0 0 1> | <1 0 -1> | 141.2 |
BN (mp-984) | <1 0 0> | <1 0 -1> | 235.3 |
BN (mp-984) | <1 0 1> | <1 0 -1> | 235.3 |
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 |
---|---|---|---|
Na3SbO4 (mp-7404) | 0.5517 | 0.000 | 3 |
Na9Ni7O16 (mp-765674) | 0.5756 | 0.031 | 3 |
Li5Fe3O8 (mp-780216) | 0.4704 | 0.483 | 3 |
Na3Ni2O5 (mp-764271) | 0.5750 | 0.041 | 3 |
Na2PtO3 (mp-38017) | 0.5404 | 0.144 | 3 |
Li2VO2F (mp-763205) | 0.1612 | 0.233 | 4 |
Li2VO2F (mp-763182) | 0.2484 | 0.119 | 4 |
Li2VO2F (mp-763345) | 0.2066 | 0.238 | 4 |
Li2VO2F (mp-763209) | 0.1158 | 0.102 | 4 |
Li2VO2F (mp-763193) | 0.2759 | 0.204 | 4 |
Te2Au (mp-20123) | 0.7068 | 0.000 | 2 |
Te2Au (mp-571547) | 0.6578 | 0.010 | 2 |
BaO (mp-776658) | 0.6861 | 0.019 | 2 |
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-6.1480 eV |
Corrected Energy-159.8988 eV
-159.8988 eV = -147.5525 eV (uncorrected energy) - 6.7280 eV (MP Advanced Correction) - 5.6183 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)