Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingAFM |
Formation Energy / Atom-2.127 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.060 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. |
Density2.13 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiV(CO3)2 + V2O3 + Li2CO3 + C |
Band Gap3.021 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
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 1 0> | 271.1 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 1> | 211.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 284.6 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 169.5 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 322.0 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 169.5 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 169.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 122.0 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 215.0 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 203.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 203.3 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 237.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 203.3 |
GaN (mp-804) | <1 0 1> | <1 1 -1> | 254.2 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 169.5 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 237.3 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 240.3 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 169.5 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 173.9 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 338.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 305.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 -1> | 215.0 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 271.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 219.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 122.0 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 162.6 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 203.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 264.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 268.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 169.5 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 305.0 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 237.3 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 162.6 |
CdS (mp-672) | <1 1 0> | <1 1 -1> | 254.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 203.3 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 305.0 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 169.5 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 264.7 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 160.2 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 169.5 |
Te2W (mp-22693) | <1 1 0> | <1 0 0> | 109.5 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 162.6 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 219.1 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 273.8 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 325.3 |
YVO4 (mp-19133) | <1 1 1> | <0 1 0> | 169.5 |
TePb (mp-19717) | <1 0 0> | <1 1 -1> | 317.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 122.0 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 162.6 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 162.6 |
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 |
---|---|---|---|
Mg2B2O5 (mp-18256) | 0.6471 | 0.000 | 3 |
Mg2B2O5 (mp-5547) | 0.6447 | 0.000 | 3 |
Mn2BO4 (mp-32009) | 0.6338 | 0.000 | 3 |
Fe2BO4 (mp-505613) | 0.6457 | 0.007 | 3 |
Fe2BO4 (mp-565898) | 0.6362 | 0.007 | 3 |
Li2Mn(CO3)2 (mp-767444) | 0.1640 | 0.053 | 4 |
Li2Co(CO3)2 (mp-767053) | 0.4276 | 0.044 | 4 |
Li2Cr(CO3)2 (mp-767104) | 0.4146 | 0.227 | 4 |
Li2Co(CO3)2 (mp-767036) | 0.4559 | 0.059 | 4 |
Li2Fe(CO3)2 (mp-765320) | 0.1239 | 0.031 | 4 |
RbLi2Cr2(BO3)3 (mp-770630) | 0.4778 | 0.216 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv V_pv C O |
Final Energy/Atom-7.1403 eV |
Corrected Energy-337.4597 eV
Uncorrected energy = -314.1717 eV
Composition-based energy adjustment (-0.687 eV/atom x 24.0 atoms) = -16.4880 eV
Composition-based energy adjustment (-1.700 eV/atom x 4.0 atoms) = -6.8000 eV
Corrected energy = -337.4597 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)