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-2.780 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.056 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. |
Density3.15 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 MauguinCc [9] |
HallC 2yc |
Point Groupm |
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 0 0> | <1 0 0> | 79.0 |
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 112.1 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 137.2 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 193.8 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 79.0 |
KCl (mp-23193) | <1 1 0> | <1 0 -1> | 112.1 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 137.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 316.1 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 79.0 |
InAs (mp-20305) | <1 1 0> | <1 0 -1> | 112.1 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 137.2 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 177.3 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 158.1 |
Ag (mp-124) | <1 1 0> | <1 0 -1> | 224.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 137.2 |
BN (mp-984) | <0 0 1> | <1 0 -1> | 224.2 |
BN (mp-984) | <1 1 1> | <0 0 1> | 137.2 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 237.1 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 -1> | 224.2 |
Ga2O3 (mp-886) | <1 1 0> | <1 0 -1> | 224.2 |
Au (mp-81) | <1 0 0> | <1 0 0> | 158.1 |
Au (mp-81) | <1 1 0> | <1 0 -1> | 224.2 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 79.0 |
CdSe (mp-2691) | <1 1 0> | <1 0 -1> | 112.1 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 137.2 |
TeO2 (mp-2125) | <1 0 0> | <1 0 -1> | 224.2 |
WS2 (mp-224) | <1 0 0> | <0 1 1> | 177.3 |
C (mp-48) | <0 0 1> | <0 0 1> | 137.2 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 158.1 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 237.1 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 316.1 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 237.1 |
CaCO3 (mp-3953) | <1 1 0> | <1 0 0> | 158.1 |
C (mp-66) | <1 0 0> | <1 0 0> | 316.1 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 316.1 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 1> | 193.8 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 158.1 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 316.1 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 316.1 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 316.1 |
MgF2 (mp-1249) | <1 1 1> | <1 0 0> | 237.1 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 316.1 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 158.1 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 79.0 |
PbSe (mp-2201) | <1 1 0> | <1 0 -1> | 112.1 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 137.2 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 79.0 |
GaSb (mp-1156) | <1 1 0> | <1 0 -1> | 112.1 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 137.2 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 79.0 |
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 |
---|---|---|---|
MnV2O6 (mp-777555) | 0.3537 | 0.000 | 3 |
V2FeO6 (mp-773218) | 0.3712 | 0.020 | 3 |
MnCrO4 (mp-769911) | 0.3941 | 0.071 | 3 |
MgCrO4 (mp-540704) | 0.3997 | 0.902 | 3 |
MnV5O12 (mp-776190) | 0.3989 | 0.061 | 3 |
LiZr2(PO4)3 (mp-681439) | 0.2271 | 0.017 | 4 |
LiP3(WO6)2 (mp-763531) | 0.2241 | 0.006 | 4 |
LiZr2(PO4)3 (mp-773068) | 0.1782 | 0.012 | 4 |
LiMo2(PO4)3 (mp-585265) | 0.1470 | 0.000 | 4 |
LiMo2(PO4)3 (mp-704540) | 0.2177 | 0.002 | 4 |
CrO2 (mvc-11581) | 0.7252 | 0.166 | 2 |
VO2 (mp-777469) | 0.7120 | 0.038 | 2 |
Cr5O12 (mp-19575) | 0.6810 | 0.025 | 2 |
VO2 (mvc-6918) | 0.6513 | 0.094 | 2 |
MoO2 (mvc-6944) | 0.6124 | 0.281 | 2 |
Ti3Fe2Cu(PO4)6 (mp-777685) | 0.3631 | 0.037 | 5 |
NbFe3Co2(PO4)6 (mp-763222) | 0.3569 | 0.055 | 5 |
Ti3Co2Ni(PO4)6 (mp-850089) | 0.3676 | 0.066 | 5 |
Ti3Co2Te(PO4)6 (mp-776675) | 0.3613 | 0.083 | 5 |
LiMgCr3(SO4)6 (mp-694995) | 0.3556 | 0.226 | 5 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.5236 | 0.255 | 6 |
NaLi3Ti2Fe2(PO4)6 (mp-850140) | 0.4038 | 0.011 | 6 |
NaLi3Ti2Cr2(PO4)6 (mp-777190) | 0.4585 | 0.020 | 6 |
LiTi3MnCr(PO4)6 (mp-772224) | 0.3933 | 0.001 | 6 |
Li2Ti2MnCr2(PO4)6 (mp-777244) | 0.5264 | 0.015 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Nb_pv P O |
Final Energy/Atom-7.7415 eV |
Corrected Energy-295.5472 eV
-295.5472 eV = -278.6923 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)