Final Magnetic Moment1.000 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-2.965 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.067 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. |
Density3.14 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToKMnPO4 + K2Zr(PO4)2 + KZr2(PO4)3 |
Band Gap2.478 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 [4] |
HallP 2yb |
Point Group2 |
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] |
---|---|---|---|
LiF (mp-1138) | <1 0 0> | <1 0 0> | 215.2 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 186.4 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 215.2 |
MgO (mp-1265) | <1 1 0> | <1 0 1> | 152.2 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 107.6 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 107.6 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 0 1> | 152.2 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <1 1 1> | 186.4 |
C (mp-66) | <1 0 0> | <1 0 0> | 215.2 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 215.2 |
PbS (mp-21276) | <1 1 0> | <1 0 1> | 152.2 |
PbS (mp-21276) | <1 1 1> | <1 1 1> | 186.4 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 107.6 |
InP (mp-20351) | <1 1 0> | <1 0 1> | 152.2 |
InP (mp-20351) | <1 1 1> | <1 1 1> | 186.4 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 215.2 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 215.2 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 0 0> | 107.6 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 0 1> | 152.2 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <1 1 1> | 186.4 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 107.6 |
MgF2 (mp-1249) | <1 0 0> | <0 1 0> | 215.4 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 107.6 |
LiAlO2 (mp-3427) | <1 1 0> | <1 1 1> | 186.4 |
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 |
---|---|---|---|
Ni2(SO4)3 (mp-779766) | 0.4831 | 0.021 | 3 |
Yb2(SeO4)3 (mp-649509) | 0.5147 | 0.000 | 3 |
V2(SO4)3 (mp-770389) | 0.5048 | 0.108 | 3 |
Sb2(PO4)3 (mp-554631) | 0.5028 | 0.024 | 3 |
Cr2(SO4)3 (mp-770163) | 0.5077 | 0.011 | 3 |
K2Ti2(PO4)3 (mp-6696) | 0.3465 | 0.006 | 4 |
K2Mg2Be3F12 (mp-13613) | 0.3425 | 0.000 | 4 |
K2Mn2Be3F12 (mp-622186) | 0.3587 | 0.148 | 4 |
K2Mn2Be3F12 (mp-557613) | 0.3591 | 0.148 | 4 |
K2Mg2(SO4)3 (mp-6299) | 0.3383 | 0.000 | 4 |
Cr5O12 (mp-773920) | 0.7492 | 0.000 | 2 |
Mo4O11 (mp-565865) | 0.7136 | 0.026 | 2 |
K4Ti3Ni(PO4)6 (mp-698691) | 0.2758 | 0.014 | 5 |
K4Hf3Mn(PO4)6 (mp-743880) | 0.1156 | 0.021 | 5 |
K4Ti3Co(PO4)6 (mp-706228) | 0.2435 | 0.003 | 5 |
Cs4Zr3Mn(PO4)6 (mp-705889) | 0.2528 | 0.043 | 5 |
K2LuZr(PO4)3 (mp-677250) | 0.2695 | 0.000 | 5 |
Na2Li3Ti3Al(PO4)6 (mp-769078) | 0.6750 | 0.068 | 6 |
Zr12Si2Bi2P16PbO72 (mp-693759) | 0.5941 | 0.009 | 6 |
LiTi3MnCr(PO4)6 (mp-772224) | 0.6225 | 0.001 | 6 |
Li2Ti2MnCr2(PO4)6 (mp-777244) | 0.6775 | 0.015 | 6 |
Na2LiTi3Al(PO4)6 (mp-769073) | 0.6740 | 0.014 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: K_sv Zr_sv Mn_pv P O |
Final Energy/Atom-7.4898 eV |
Corrected Energy-606.2966 eV
-606.2966 eV = -569.2250 eV (uncorrected energy) - 33.7099 eV (MP Anion Correction) - 3.3617 eV (MP Advanced 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)