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-2.528 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.033 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. |
Density4.23 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBiPO4 + Li3PO4 |
Band Gap3.882 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 255.5 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 -1> | 123.3 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 255.5 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 123.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 170.3 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 246.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 85.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 170.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 246.5 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 85.2 |
TePb (mp-19717) | <1 1 0> | <1 0 -1> | 123.3 |
TePb (mp-19717) | <1 1 1> | <1 0 0> | 148.1 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 85.2 |
BN (mp-984) | <0 0 1> | <0 1 0> | 246.2 |
LiNbO3 (mp-3731) | <1 1 0> | <0 0 1> | 255.5 |
Al (mp-134) | <1 0 0> | <1 0 -1> | 246.5 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 192.6 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 85.2 |
CdTe (mp-406) | <1 1 0> | <1 0 -1> | 123.3 |
CdTe (mp-406) | <1 1 1> | <1 0 0> | 148.1 |
LiTaO3 (mp-3666) | <1 1 0> | <0 0 1> | 255.5 |
LiTaO3 (mp-3666) | <1 1 1> | <0 0 1> | 255.5 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 85.2 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 255.5 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 85.2 |
InSb (mp-20012) | <1 1 0> | <1 0 -1> | 123.3 |
InSb (mp-20012) | <1 1 1> | <1 0 0> | 148.1 |
YAlO3 (mp-3792) | <1 0 0> | <0 1 0> | 123.1 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 170.3 |
Si (mp-149) | <1 1 0> | <1 0 -1> | 123.3 |
MgF2 (mp-1249) | <1 0 0> | <1 1 -1> | 174.2 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 170.3 |
YAlO3 (mp-3792) | <0 1 1> | <1 0 0> | 148.1 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 0> | 148.1 |
SiC (mp-8062) | <1 1 0> | <1 0 -1> | 246.5 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 170.3 |
MgF2 (mp-1249) | <1 1 0> | <1 0 -1> | 123.3 |
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 |
---|---|---|---|
Fe4(PO4)3 (mp-31780) | 0.6141 | 0.007 | 3 |
Cr3(PO4)2 (mp-579247) | 0.6154 | 0.089 | 3 |
Sr10Ga6O19 (mp-680384) | 0.6492 | 0.013 | 3 |
Cr4(PO4)3 (mp-31658) | 0.5992 | 0.100 | 3 |
Mn4(PO4)3 (mp-32010) | 0.6466 | 0.142 | 3 |
Li2Sn2(SO4)3 (mp-777931) | 0.4684 | 0.030 | 4 |
Li3Sb2(PO4)3 (mp-762044) | 0.3958 | 0.057 | 4 |
Li3Bi2(PO4)3 (mp-27069) | 0.4152 | 0.035 | 4 |
Li3Sb2(PO4)3 (mp-684539) | 0.3845 | 0.044 | 4 |
Li3In2(PO4)3 (mp-14488) | 0.4811 | 0.000 | 4 |
Li4Mn5Sn(PO4)6 (mp-853140) | 0.5108 | 0.078 | 5 |
Li2Mn2Ni(PO4)3 (mp-775390) | 0.5018 | 0.335 | 5 |
Li3MnP2HO8 (mp-763836) | 0.4994 | 0.212 | 5 |
Li4TiNi5(PO4)6 (mp-770943) | 0.5027 | 0.078 | 5 |
Li4Mn3Ni3(PO4)6 (mp-778341) | 0.4881 | 0.069 | 5 |
Li4Mn3CuNi2(PO4)6 (mp-775323) | 0.4885 | 0.080 | 6 |
Li4Mn3CrCo2(PO4)6 (mp-763479) | 0.4963 | 0.080 | 6 |
Li4MnCr2Fe3(PO4)6 (mp-779026) | 0.5015 | 1.367 | 6 |
Li4V3Cr2Co(PO4)6 (mp-771298) | 0.5052 | 0.122 | 6 |
Li4TiMn3Cr2(PO4)6 (mp-778261) | 0.5080 | 0.081 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Bi P O |
Final Energy/Atom-6.5629 eV |
Corrected Energy-558.7418 eV
-558.7418 eV = -525.0319 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)