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 OrderingNM |
Formation Energy / Atom-2.466 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.208 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. |
Density2.37 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiVPO5 |
Band Gap2.674 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 304.6 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 121.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 304.6 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 94.3 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 159.9 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 304.6 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 283.0 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 212.7 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 212.7 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 263.4 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 283.0 |
BaF2 (mp-1029) | <1 1 1> | <0 1 0> | 207.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 304.6 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 319.8 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 207.1 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 283.0 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 283.0 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 175.6 |
KCl (mp-23193) | <1 1 1> | <0 1 0> | 207.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 212.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 212.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 87.8 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 207.1 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 263.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 243.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 207.1 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 304.6 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 258.9 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 239.8 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 263.4 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 239.8 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 207.1 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 304.6 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 60.9 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 207.1 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 283.6 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 283.6 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 283.6 |
Ag (mp-124) | <1 1 0> | <0 1 1> | 239.8 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 207.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 1> | 239.8 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 304.6 |
GaSe (mp-1943) | <1 1 0> | <0 0 1> | 121.8 |
GaSe (mp-1943) | <1 1 1> | <0 1 1> | 239.8 |
BN (mp-984) | <0 0 1> | <1 0 1> | 283.0 |
BN (mp-984) | <1 0 0> | <1 1 0> | 175.6 |
BN (mp-984) | <1 1 0> | <1 1 0> | 263.4 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 1> | 94.3 |
Al (mp-134) | <1 0 0> | <0 0 1> | 243.7 |
Al (mp-134) | <1 1 1> | <0 1 0> | 207.1 |
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 |
---|---|---|---|
LiAlH4 (mp-27653) | 0.5293 | 0.013 | 3 |
MnPO4 (mp-772265) | 0.5454 | 0.031 | 3 |
Na2Ge2O5 (mp-772769) | 0.5449 | 0.032 | 3 |
Cu2As2O7 (mp-554298) | 0.5589 | 0.012 | 3 |
FeAsO4 (mp-24949) | 0.5322 | 0.003 | 3 |
LiFeP2O7 (mp-763638) | 0.5804 | 0.248 | 4 |
LiMnP2O7 (mp-850138) | 0.5102 | 0.058 | 4 |
ZnSnAs2O7 (mvc-7618) | 0.5771 | 0.144 | 4 |
MgP2WO7 (mvc-1387) | 0.5849 | 0.423 | 4 |
LiCoP2O7 (mp-31571) | 0.5638 | 0.114 | 4 |
CrN2 (mp-1016069) | 0.7245 | 0.474 | 2 |
CrN2 (mp-1096899) | 0.7024 | 0.474 | 2 |
LiFeP2HO7 (mp-780554) | 0.7495 | 0.051 | 5 |
LiFe3SiPO8 (mp-743761) | 0.7341 | 0.221 | 5 |
RbLiVPO5 (mp-763827) | 0.7010 | 0.167 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv V_pv P O |
Final Energy/Atom-6.9598 eV |
Corrected Energy-243.4866 eV
-243.4866 eV = -222.7128 eV (uncorrected energy) - 14.0458 eV (MP Anion Correction) - 6.7280 eV (MP Advanced 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)