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-2.452 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.074 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. |
Density3.31 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSbPO4 + LiPO3 |
Band Gap3.385 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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 1 0> | 143.7 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 215.5 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 144.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 143.7 |
TeO2 (mp-2125) | <1 1 0> | <0 1 0> | 287.4 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 142.3 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 215.5 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 142.3 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 142.3 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 142.3 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 287.4 |
ZrO2 (mp-2858) | <0 1 1> | <0 1 0> | 287.4 |
BN (mp-984) | <1 0 0> | <0 1 0> | 287.4 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 144.1 |
Mg (mp-153) | <0 0 1> | <0 1 0> | 287.4 |
BaTiO3 (mp-5986) | <0 0 1> | <0 1 0> | 143.7 |
BaTiO3 (mp-5986) | <1 0 0> | <0 1 0> | 287.4 |
Ga2O3 (mp-886) | <1 0 0> | <0 1 0> | 71.8 |
C (mp-48) | <1 0 0> | <0 1 0> | 287.4 |
ZrO2 (mp-2858) | <1 0 0> | <0 1 0> | 143.7 |
CaCO3 (mp-3953) | <1 1 0> | <1 0 0> | 144.1 |
YAlO3 (mp-3792) | <0 0 1> | <0 1 0> | 143.7 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 144.1 |
ZnO (mp-2133) | <1 0 1> | <0 1 0> | 215.5 |
MgAl2O4 (mp-3536) | <1 1 0> | <0 1 0> | 287.4 |
GaTe (mp-542812) | <1 0 1> | <0 1 0> | 287.4 |
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 |
---|---|---|---|
Co3(P2O7)2 (mp-767437) | 0.4818 | 0.112 | 3 |
Fe7(P2O7)4 (mp-650224) | 0.5540 | 0.006 | 3 |
Ni7(P2O7)4 (mp-779819) | 0.5069 | 0.031 | 3 |
Mn6P7O24 (mp-504168) | 0.5321 | 0.003 | 3 |
Cr6P7O24 (mp-504359) | 0.5532 | 0.021 | 3 |
Li3V2P5O18 (mp-697772) | 0.4960 | 0.092 | 4 |
LiMn(PO3)3 (mp-781498) | 0.4257 | 0.051 | 4 |
LiMnP2O7 (mp-31924) | 0.5042 | 0.000 | 4 |
LiMnP2O7 (mp-849355) | 0.4712 | 0.006 | 4 |
ZnSn3P3O13 (mvc-10315) | 0.4910 | 0.161 | 4 |
NaLiCu(PO3)3 (mp-775900) | 0.6519 | 0.087 | 5 |
LiCo2P4H3O16 (mp-762653) | 0.6526 | 0.141 | 5 |
Li2V2SiGeO10 (mp-771932) | 0.6199 | 0.046 | 5 |
LiCuPO4F (mp-25405) | 0.6336 | 0.045 | 5 |
Na2ZrCo(P2O7)2 (mp-562673) | 0.6066 | 0.028 | 5 |
LiMnVP2(O4F)2 (mp-778336) | 0.5619 | 0.002 | 6 |
LiVFeP2(O4F)2 (mp-777635) | 0.6729 | 0.028 | 6 |
Na3Mg4CrSi8(O11F)2 (mp-743787) | 0.5788 | 0.709 | 6 |
Li4Mn2Fe3P6WO24 (mp-770860) | 0.7054 | 0.085 | 6 |
Li4Mn2VNi3(PO4)6 (mp-770417) | 0.7049 | 0.075 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Sb P O |
Final Energy/Atom-6.6870 eV |
Corrected Energy-627.7840 eV
-627.7840 eV = -588.4557 eV (uncorrected energy) - 39.3282 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)