Final Magnetic Moment3.018 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-2.706 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.109 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. |
Density3.16 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi4P2O7 + NbPO5 + NbP |
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 MauguinC2/c [15] |
Hall-C 2yc |
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] |
---|---|---|---|
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 110.8 |
BaF2 (mp-1029) | <1 1 1> | <1 1 0> | 137.7 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 245.2 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 0> | 245.2 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 245.2 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 81.7 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 110.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 140.1 |
BaF2 (mp-1029) | <1 0 0> | <1 1 -1> | 159.3 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 110.8 |
KCl (mp-23193) | <1 1 1> | <1 1 0> | 137.7 |
InAs (mp-20305) | <1 1 1> | <1 1 0> | 137.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 137.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 81.7 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 0> | 245.2 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 245.2 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 163.4 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 221.7 |
Al (mp-134) | <1 0 0> | <1 0 0> | 81.7 |
BN (mp-984) | <1 1 1> | <1 1 0> | 137.7 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 140.1 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 245.2 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 140.1 |
LiTaO3 (mp-3666) | <1 1 0> | <1 0 0> | 245.2 |
LiTaO3 (mp-3666) | <1 1 1> | <1 0 0> | 245.2 |
TeO2 (mp-2125) | <0 0 1> | <1 1 -1> | 159.3 |
SiC (mp-7631) | <0 0 1> | <1 0 1> | 198.8 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 140.1 |
C (mp-66) | <1 1 0> | <1 0 0> | 163.4 |
MgO (mp-1265) | <1 1 0> | <1 0 -1> | 228.8 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 81.7 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 163.4 |
PbSe (mp-2201) | <1 1 1> | <1 1 0> | 137.7 |
BaTiO3 (mp-5986) | <0 0 1> | <1 1 -1> | 159.3 |
Ni (mp-23) | <1 0 0> | <1 1 -1> | 159.3 |
InSb (mp-20012) | <1 1 0> | <1 0 0> | 245.2 |
PbSe (mp-2201) | <1 1 0> | <0 1 0> | 110.8 |
SiC (mp-11714) | <0 0 1> | <1 0 1> | 198.8 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 163.4 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 -1> | 114.4 |
Ga2O3 (mp-886) | <1 0 1> | <0 0 1> | 140.1 |
Ga2O3 (mp-886) | <1 1 0> | <0 1 0> | 221.7 |
Au (mp-81) | <1 1 0> | <0 1 0> | 221.7 |
CdSe (mp-2691) | <1 1 1> | <1 1 0> | 137.7 |
CdSe (mp-2691) | <1 1 0> | <0 1 0> | 110.8 |
WS2 (mp-224) | <1 0 0> | <0 1 1> | 178.6 |
NaCl (mp-22862) | <1 0 0> | <1 1 -1> | 159.3 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 140.1 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 1 -1> | 159.3 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 1> | 198.8 |
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) | 0.4691 | 0.075 | 3 |
MnCrO4 (mp-769911) | 0.4309 | 0.071 | 3 |
MgCrO4 (mp-540704) | 0.4282 | 0.902 | 3 |
FeMoO4 (mp-541843) | 0.4692 | 0.000 | 3 |
MnMoO4 (mp-19081) | 0.4470 | 0.000 | 3 |
Li2Fe2(PO4)3 (mp-776769) | 0.2501 | 0.036 | 4 |
Li3Zr4(PO4)6 (mp-771710) | 0.2158 | 0.057 | 4 |
Li2Cr2(PO4)3 (mp-777909) | 0.2941 | 0.032 | 4 |
Li3V2(PO4)3 (mp-778305) | 0.2862 | 0.030 | 4 |
Li2Zr2(PO4)3 (mp-773052) | 0.1526 | 0.100 | 4 |
MoO2 (mvc-6944) | 0.7024 | 0.281 | 2 |
Li8Fe3Sn(PO4)6 (mp-775125) | 0.3560 | 0.115 | 5 |
Li6MnV3(PO4)6 (mp-779201) | 0.3711 | 0.021 | 5 |
Li7TiFe3(PO4)6 (mp-766055) | 0.3655 | 0.063 | 5 |
Li7TiCr3(PO4)6 (mp-850412) | 0.3501 | 0.084 | 5 |
Li3MnV(PO4)3 (mp-774297) | 0.3704 | 0.040 | 5 |
Li4Mn3CrCo2(PO4)6 (mp-763479) | 0.4964 | 0.081 | 6 |
NaLi3Ti2Fe2(PO4)6 (mp-850140) | 0.4637 | 0.011 | 6 |
NaLi3Ti2Cr2(PO4)6 (mp-777190) | 0.5039 | 0.020 | 6 |
Li2Ti2MnCr2(PO4)6 (mp-777244) | 0.4633 | 0.015 | 6 |
Li4CrFe2Ni3(PO4)6 (mp-776753) | 0.5253 | 0.399 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Nb_pv P O |
Final Energy/Atom-7.5061 eV |
Corrected Energy-302.0881 eV
-302.0881 eV = -285.2331 eV (uncorrected energy) - 16.8550 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)