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-3.136 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom< 0.001 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. |
Density2.65 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi3Sc2(PO4)3 |
Band Gap4.611 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] |
---|---|---|---|
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 159.4 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 79.7 |
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 111.0 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 136.1 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 193.4 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 79.7 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 136.1 |
KCl (mp-23193) | <1 1 0> | <1 0 -1> | 111.0 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 136.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 318.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 79.7 |
InAs (mp-20305) | <1 1 0> | <1 0 -1> | 111.0 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 159.4 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 175.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 136.1 |
Ag (mp-124) | <1 0 0> | <1 1 -1> | 157.1 |
Ag (mp-124) | <1 1 0> | <1 0 -1> | 222.0 |
BN (mp-984) | <1 1 0> | <1 0 0> | 136.1 |
BN (mp-984) | <1 1 1> | <1 0 0> | 136.1 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 239.1 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 239.1 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 318.9 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 239.1 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 318.9 |
C (mp-66) | <1 0 0> | <0 0 1> | 318.9 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 318.9 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 318.9 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 318.9 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 159.4 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 79.7 |
PbSe (mp-2201) | <1 1 0> | <1 0 -1> | 111.0 |
PbSe (mp-2201) | <1 1 1> | <1 0 0> | 136.1 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 79.7 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 318.9 |
Au (mp-81) | <1 1 0> | <1 0 -1> | 222.0 |
CdSe (mp-2691) | <1 1 0> | <1 0 -1> | 111.0 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 159.4 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 239.1 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 1> | 193.4 |
Au (mp-81) | <1 0 0> | <1 1 -1> | 157.1 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 79.7 |
CdSe (mp-2691) | <1 1 1> | <1 0 0> | 136.1 |
C (mp-48) | <0 0 1> | <0 1 1> | 136.8 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 1 -1> | 157.1 |
MgF2 (mp-1249) | <1 1 1> | <0 0 1> | 239.1 |
GaSb (mp-1156) | <1 1 0> | <1 0 -1> | 111.0 |
SrTiO3 (mp-4651) | <0 0 1> | <1 1 -1> | 157.1 |
Cu (mp-30) | <1 1 0> | <1 0 -1> | 111.0 |
SiC (mp-8062) | <1 0 0> | <1 0 1> | 193.4 |
CsI (mp-614603) | <1 0 0> | <0 0 1> | 318.9 |
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) | 0.5850 | 0.425 | 3 |
Li3V5O12 (mp-777032) | 0.5482 | 0.133 | 3 |
Li4V5O12 (mp-851075) | 0.5947 | 0.069 | 3 |
Fe4(PO4)3 (mp-31780) | 0.5468 | 0.007 | 3 |
Cr4(PO4)3 (mp-31658) | 0.5982 | 0.100 | 3 |
Li3P3(WO6)2 (mp-850104) | 0.2923 | 0.041 | 4 |
Li3Mn2(PO4)3 (mp-763800) | 0.2921 | 0.019 | 4 |
Li3Mo2(PO4)3 (mp-540140) | 0.2882 | 0.022 | 4 |
Li3P3(WO6)2 (mp-776637) | 0.3043 | 0.232 | 4 |
Li3V2(PO4)3 (mp-19615) | 0.2787 | 0.126 | 4 |
Li6MnV3(PO4)6 (mp-778914) | 0.4104 | 0.228 | 5 |
Li5Fe3Co2(PO4)6 (mp-762062) | 0.3907 | 0.102 | 5 |
Li12MnV7(PO4)12 (mp-781130) | 0.3152 | 0.057 | 5 |
Li3MnV(PO4)3 (mp-780675) | 0.3967 | 0.222 | 5 |
Li5Fe3Ni2(PO4)6 (mp-776686) | 0.3658 | 0.052 | 5 |
Li4NbFe3Cu2(PO4)6 (mp-777855) | 0.4869 | 0.095 | 6 |
Li4Mn3CrCo2(PO4)6 (mp-763479) | 0.5072 | 0.080 | 6 |
Li4V3Cr2Co(PO4)6 (mp-771298) | 0.5027 | 0.122 | 6 |
Li4TiCo2Ni3(PO4)6 (mp-778251) | 0.5093 | 0.203 | 6 |
Li4TiMn2Ni3(PO4)6 (mp-776756) | 0.5001 | 0.069 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Sc_sv P O |
Final Energy/Atom-7.4148 eV |
Corrected Energy-626.8907 eV
-626.8907 eV = -593.1807 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)