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-3.028 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.002 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. |
Density2.85 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiTi2(PO4)3 |
Band Gap2.566 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] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 147.4 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 301.3 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 103.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 301.3 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 75.3 |
InAs (mp-20305) | <1 1 1> | <0 1 1> | 128.1 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 301.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 147.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 207.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 256.3 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 150.6 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 209.2 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 256.3 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 147.4 |
Al (mp-134) | <1 0 0> | <1 0 1> | 147.4 |
Al (mp-134) | <1 1 0> | <0 0 1> | 207.3 |
Al (mp-134) | <1 1 1> | <0 1 1> | 256.3 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 226.0 |
TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 207.3 |
TeO2 (mp-2125) | <1 0 0> | <0 0 1> | 207.3 |
TeO2 (mp-2125) | <1 1 0> | <0 1 0> | 301.3 |
SiC (mp-7631) | <0 0 1> | <0 1 1> | 256.3 |
Fe3O4 (mp-19306) | <1 0 0> | <0 1 0> | 75.3 |
Fe3O4 (mp-19306) | <1 1 0> | <0 0 1> | 103.7 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 103.7 |
TiO2 (mp-2657) | <1 1 1> | <0 1 0> | 226.0 |
C (mp-66) | <1 1 1> | <0 1 0> | 226.0 |
PbS (mp-21276) | <1 0 0> | <0 1 0> | 75.3 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 103.7 |
PbS (mp-21276) | <1 1 1> | <0 1 1> | 128.1 |
GaP (mp-2490) | <1 0 0> | <0 1 0> | 150.6 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 103.7 |
InP (mp-20351) | <1 1 1> | <0 1 1> | 128.1 |
TbScO3 (mp-31119) | <1 1 0> | <0 1 0> | 301.3 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 103.7 |
Ni (mp-23) | <1 1 1> | <0 1 1> | 128.1 |
PbSe (mp-2201) | <1 0 0> | <0 1 0> | 75.3 |
BaTiO3 (mp-5986) | <1 0 0> | <0 1 0> | 150.6 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 207.3 |
BaTiO3 (mp-5986) | <1 1 1> | <0 1 1> | 256.3 |
NdGaO3 (mp-3196) | <0 0 1> | <0 1 0> | 150.6 |
NdGaO3 (mp-3196) | <1 1 0> | <0 1 0> | 301.3 |
SiC (mp-11714) | <0 0 1> | <0 1 1> | 256.3 |
Ga2O3 (mp-886) | <0 1 0> | <0 0 1> | 207.3 |
Si (mp-149) | <1 0 0> | <1 0 1> | 147.4 |
Au (mp-81) | <1 0 0> | <0 1 0> | 301.3 |
Au (mp-81) | <1 1 0> | <1 0 1> | 147.4 |
CdSe (mp-2691) | <1 0 0> | <0 1 0> | 75.3 |
CdSe (mp-2691) | <1 1 1> | <0 1 1> | 128.1 |
WSe2 (mp-1821) | <1 1 0> | <0 1 1> | 256.3 |
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 |
---|---|---|---|
Li2Cr5O12 (mp-773797) | 0.5040 | 0.425 | 3 |
LiFeF4 (mp-777472) | 0.4460 | 0.092 | 3 |
FeMoO4 (mp-541843) | 0.4752 | 0.399 | 3 |
MgMoO4 (mp-19047) | 0.4633 | 0.000 | 3 |
MnMoO4 (mp-19081) | 0.4868 | 0.000 | 3 |
LiTi2(PO4)3 (mp-773843) | 0.1631 | 0.007 | 4 |
LiTi2(PO4)3 (mp-759793) | 0.2375 | 0.000 | 4 |
LiCo2(PO4)3 (mp-764732) | 0.1614 | 0.171 | 4 |
LiTi2(PO4)3 (mp-773017) | 0.2651 | 0.004 | 4 |
LiNb2(PO4)3 (mp-26389) | 0.2862 | 0.065 | 4 |
V4O9 (mp-715664) | 0.6914 | 0.116 | 2 |
Li2TiFe(PO4)3 (mp-694934) | 0.3218 | 0.096 | 5 |
Li8TiFe7(PO4)12 (mp-777217) | 0.3320 | 0.122 | 5 |
Li2Zr7Fe(PO4)12 (mp-774285) | 0.3030 | 0.063 | 5 |
Li2Zr7Fe(PO4)12 (mp-763782) | 0.2573 | 0.063 | 5 |
Li8Fe7Ni(PO4)12 (mp-781113) | 0.3334 | 0.017 | 5 |
NaLi3Ti2Fe2(PO4)6 (mp-850140) | 0.6003 | 0.114 | 6 |
NaLi3Ti2Cr2(PO4)6 (mp-777190) | 0.5816 | 0.020 | 6 |
Li2Ti2MnCr2(PO4)6 (mp-777244) | 0.5032 | 0.015 | 6 |
Na2LiTi3Al(PO4)6 (mp-769073) | 0.5977 | 0.014 | 6 |
NaLi3Ti2Al2(PO4)6 (mp-776523) | 0.5812 | 0.036 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Ti_pv P O |
Final Energy/Atom-7.7438 eV |
Corrected Energy-591.2635 eV
-591.2635 eV = -557.5536 eV (uncorrected energy) - 33.7099 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)