Final Magnetic Moment2.001 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-2.788 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.048 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. |
Density3.22 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiPO3 + NbP2 + Li4P2O7 + NbPO5 |
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/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] |
---|---|---|---|
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 110.3 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 238.9 |
KCl (mp-23193) | <1 1 1> | <0 1 1> | 136.0 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 318.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 79.6 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 110.3 |
InAs (mp-20305) | <1 1 1> | <0 1 1> | 136.0 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 159.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 79.6 |
BaF2 (mp-1029) | <1 1 1> | <0 1 1> | 136.0 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 79.6 |
KCl (mp-23193) | <1 1 0> | <1 0 -1> | 111.6 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 175.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 1> | 136.0 |
BN (mp-984) | <0 0 1> | <1 0 -1> | 223.2 |
Ag (mp-124) | <1 0 0> | <1 1 -1> | 156.9 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 220.5 |
BN (mp-984) | <1 1 0> | <0 1 1> | 136.0 |
BN (mp-984) | <1 1 1> | <0 1 1> | 136.0 |
TeO2 (mp-2125) | <1 0 0> | <0 1 0> | 220.5 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 238.9 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 238.9 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 159.3 |
C (mp-66) | <1 0 0> | <0 0 1> | 318.6 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 318.6 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 318.6 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 238.9 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 318.6 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 318.6 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 79.6 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 318.6 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 159.3 |
PbSe (mp-2201) | <1 1 0> | <0 1 0> | 110.3 |
PbSe (mp-2201) | <1 1 1> | <0 1 1> | 136.0 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 79.6 |
Au (mp-81) | <1 1 0> | <0 1 0> | 220.5 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 79.6 |
CdSe (mp-2691) | <1 1 0> | <0 1 0> | 110.3 |
CdSe (mp-2691) | <1 1 1> | <0 1 1> | 136.0 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 318.6 |
Ga2O3 (mp-886) | <0 1 0> | <1 0 -1> | 223.2 |
Ga2O3 (mp-886) | <1 0 -1> | <1 1 -1> | 156.9 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 159.3 |
Ga2O3 (mp-886) | <1 1 0> | <0 1 0> | 220.5 |
Au (mp-81) | <1 0 0> | <1 1 -1> | 156.9 |
CaCO3 (mp-3953) | <1 1 0> | <0 0 1> | 159.3 |
YAlO3 (mp-3792) | <0 1 1> | <1 0 1> | 193.4 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 1> | 193.4 |
SiC (mp-8062) | <1 0 0> | <1 0 1> | 193.4 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 1 -1> | 156.9 |
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) | 0.4664 | 0.075 | 3 |
Cr3(P2O7)2 (mp-569271) | 0.4720 | 0.001 | 3 |
FeMoO4 (mp-541843) | 0.4367 | 0.000 | 3 |
MgMoO4 (mp-19047) | 0.4433 | 0.000 | 3 |
MnMoO4 (mp-19081) | 0.4394 | 0.000 | 3 |
LiSn2(PO4)3 (mp-850532) | 0.1657 | 0.013 | 4 |
LiSn2(PO4)3 (mp-760231) | 0.1989 | 0.010 | 4 |
LiSn2(PO4)3 (mp-773129) | 0.1709 | 0.017 | 4 |
LiZr2(PO4)3 (mp-10499) | 0.0795 | 0.000 | 4 |
LiCo2(PO4)3 (mp-31602) | 0.2365 | 0.159 | 4 |
V4O9 (mp-715664) | 0.7295 | 0.077 | 2 |
MoO2 (mvc-6944) | 0.7356 | 0.281 | 2 |
Li2ZrFe(PO4)3 (mp-767488) | 0.3178 | 0.001 | 5 |
Li8Fe7Sn(PO4)12 (mp-777579) | 0.3414 | 0.011 | 5 |
Li2Zr7Fe(PO4)12 (mp-774285) | 0.2705 | 0.022 | 5 |
Li2Zr7Fe(PO4)12 (mp-763782) | 0.3248 | 0.021 | 5 |
Li8NbFe7(PO4)12 (mp-776163) | 0.3434 | 0.002 | 5 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.5201 | 0.255 | 6 |
NaLi3Ti2Fe2(PO4)6 (mp-850140) | 0.4849 | 0.011 | 6 |
NaLi3Ti2Cr2(PO4)6 (mp-777190) | 0.4637 | 0.020 | 6 |
Li2Ti2MnCr2(PO4)6 (mp-777244) | 0.4115 | 0.015 | 6 |
Na2LiTi3Al(PO4)6 (mp-769073) | 0.5260 | 0.014 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Nb_pv P O |
Final Energy/Atom-7.7494 eV |
Corrected Energy-591.6668 eV
-591.6668 eV = -557.9569 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)