Final Magnetic Moment3.402 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-2.266 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.224 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. |
Density3.72 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi3VO4 + LiCrO2 + LiVO2 + V2O3 |
Band Gap0.194 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
CdS (mp-672) | <0 0 1> | <1 0 -1> | 149.8 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 199.7 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 63.6 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 293.5 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 49.9 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 186.8 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 266.8 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 133.4 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 318.2 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 293.5 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 186.8 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 133.4 |
YVO4 (mp-19133) | <1 1 1> | <1 0 1> | 254.5 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 213.5 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 186.8 |
Te2Mo (mp-602) | <0 0 1> | <1 0 -1> | 349.5 |
Te2Mo (mp-602) | <1 1 0> | <1 0 1> | 190.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 50.6 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 190.9 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 266.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 244.6 |
GaSe (mp-1943) | <0 0 1> | <0 1 1> | 276.5 |
GaSe (mp-1943) | <1 0 0> | <1 1 -1> | 275.4 |
GaSe (mp-1943) | <1 0 1> | <1 1 -1> | 275.4 |
BN (mp-984) | <0 0 1> | <1 0 0> | 213.5 |
BN (mp-984) | <1 0 0> | <1 0 -1> | 99.9 |
BN (mp-984) | <1 0 1> | <1 0 0> | 106.7 |
BN (mp-984) | <1 1 0> | <1 1 -1> | 275.4 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 240.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 -1> | 149.8 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 0 0> | 240.1 |
Bi2Se3 (mp-541837) | <1 0 1> | <1 0 0> | 240.1 |
MoS2 (mp-1434) | <0 0 1> | <1 1 0> | 244.6 |
Al (mp-134) | <1 0 0> | <1 0 -1> | 49.9 |
Al (mp-134) | <1 1 0> | <1 0 0> | 160.1 |
Al (mp-134) | <1 1 1> | <1 0 -1> | 249.7 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 1> | 199.8 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 133.4 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 213.5 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 106.7 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 320.2 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 240.1 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 1> | 276.5 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 133.4 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 186.8 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 213.5 |
AlN (mp-661) | <0 0 1> | <1 0 -1> | 299.6 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 213.5 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 276.5 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 254.5 |
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 |
---|---|---|---|
Mg2VN2 (mvc-15572) | 0.6998 | 0.170 | 3 |
Mg2WN2 (mvc-15551) | 0.5754 | 0.204 | 3 |
Mg2TiN2 (mvc-14558) | 0.6461 | 0.189 | 3 |
Ca2SnN2 (mvc-15566) | 0.6045 | 0.132 | 3 |
LiTi2O4 (mp-675692) | 0.6795 | 0.046 | 3 |
Li3MnV3O8 (mp-868354) | 0.3489 | 0.091 | 4 |
CsNaMg14O15 (mp-1034881) | 0.6103 | 0.227 | 4 |
RbHfMg14O15 (mp-1099228) | 0.5449 | 0.228 | 4 |
Li3TiV3O8 (mp-767168) | 0.3053 | 0.068 | 4 |
Tm23Se32 (mp-684691) | 0.7483 | 0.005 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eVCr: 3.7 eV |
PseudopotentialsVASP PAW: Li_sv V_pv Cr_pv O |
Final Energy/Atom-6.9014 eV |
Corrected Energy-116.1153 eV
Uncorrected energy = -103.5203 eV
Composition-based energy adjustment (-0.687 eV/atom x 8.0 atoms) = -5.4960 eV
Composition-based energy adjustment (-1.700 eV/atom x 3.0 atoms) = -5.1000 eV
Composition-based energy adjustment (-1.999 eV/atom x 1.0 atoms) = -1.9990 eV
Corrected energy = -116.1153 eV
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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)