Final Magnetic Moment0.336 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-2.893 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.079 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. |
Density2.83 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2Ti2(PO4)3 + LiTiPO5 + P |
Band Gap0.000 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 [4] |
HallP 2yb |
Point Group2 |
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) | <1 0 0> | <1 0 1> | 215.8 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 249.7 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 249.7 |
CeO2 (mp-20194) | <1 0 0> | <1 0 -1> | 298.4 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 312.1 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 187.3 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 315.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 249.7 |
GaN (mp-804) | <1 1 1> | <1 0 -1> | 298.4 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 249.7 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 124.9 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 236.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 215.8 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 312.1 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 315.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 187.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 62.4 |
InAs (mp-20305) | <1 0 0> | <1 0 -1> | 298.4 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 312.1 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 228.9 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 99.5 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 187.3 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 187.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 187.3 |
YVO4 (mp-19133) | <1 1 1> | <0 0 1> | 249.7 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 157.9 |
BN (mp-984) | <1 0 0> | <0 0 1> | 249.7 |
BN (mp-984) | <1 1 1> | <0 0 1> | 312.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 312.1 |
Al (mp-134) | <1 1 0> | <0 0 1> | 187.3 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 236.9 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 249.7 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 -1> | 298.4 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 248.6 |
TiO2 (mp-2657) | <1 1 1> | <0 1 0> | 315.8 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 312.1 |
C (mp-66) | <1 1 0> | <0 1 1> | 201.3 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 187.3 |
TeO2 (mp-2125) | <1 1 0> | <1 0 -1> | 99.5 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 236.9 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 124.9 |
SiC (mp-7631) | <1 1 0> | <0 0 1> | 249.7 |
SiC (mp-7631) | <1 1 1> | <0 0 1> | 249.7 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 124.9 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 312.1 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 236.9 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 1> | 215.8 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 187.3 |
BaTiO3 (mp-5986) | <1 1 1> | <0 1 1> | 201.3 |
NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 312.1 |
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 |
---|---|---|---|
Mg3(AsO4)2 (mp-756919) | 0.3700 | 0.000 | 3 |
Mn3(PO4)2 (mp-763259) | 0.4698 | 0.000 | 3 |
Mg3(PO4)2 (mp-14396) | 0.3344 | 0.000 | 3 |
Co3(PO4)2 (mp-19264) | 0.3912 | 0.000 | 3 |
Co3(PO4)2 (mp-608109) | 0.3946 | 0.000 | 3 |
Li3Cr3(PO4)4 (mp-31644) | 0.1507 | 0.037 | 4 |
Li3Cr3(PO4)4 (mp-31654) | 0.1670 | 0.039 | 4 |
Li3V3(PO4)4 (mp-32511) | 0.1335 | 0.015 | 4 |
Li3V3(PO4)4 (mp-32528) | 0.1390 | 0.002 | 4 |
Li3V3(PO4)4 (mp-705268) | 0.1369 | 0.002 | 4 |
Li3Ni2P2(O4F)2 (mp-762256) | 0.6583 | 0.044 | 5 |
FeCoPO4F (mp-705338) | 0.5829 | 0.006 | 5 |
LiCrPO4F (mp-762791) | 0.5566 | 0.204 | 5 |
LiPWO4F (mp-25652) | 0.6681 | 0.052 | 5 |
Y4Ti13Si2(SbO14)2 (mvc-9261) | 0.6699 | 0.413 | 5 |
Li3MnVP2(O4F)2 (mp-763904) | 0.7088 | 0.034 | 6 |
Li3VCrP2(O4F)2 (mp-766992) | 0.7378 | 0.027 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Ti_pv P O |
Final Energy/Atom-7.4697 eV |
Corrected Energy-410.8999 eV
-410.8999 eV = -388.4266 eV (uncorrected energy) - 22.4733 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)