Final Magnetic Moment0.999 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-2.698 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.017 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. |
Density3.86 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToKYbP2O7 + KSnPO5 |
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 MauguinP213 [198] |
HallP 2ac 2ab 3 |
Point Group23 |
Crystal Systemcubic |
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] |
---|---|---|---|
LiF (mp-1138) | <1 0 0> | <1 0 0> | 216.5 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 108.2 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 187.5 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 216.5 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 187.5 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 108.2 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 108.2 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 153.1 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 216.5 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 153.1 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 216.5 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <1 1 1> | 187.5 |
C (mp-66) | <1 0 0> | <1 0 0> | 216.5 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 153.1 |
PbS (mp-21276) | <1 1 1> | <1 1 1> | 187.5 |
InP (mp-20351) | <1 1 1> | <1 1 1> | 187.5 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 153.1 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 216.5 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 108.2 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 0 0> | 108.2 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 1 0> | 153.1 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <1 1 1> | 187.5 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 153.1 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 108.2 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 108.2 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 216.5 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 108.2 |
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) | 0.4843 | 0.021 | 3 |
Yb2(SeO4)3 (mp-649509) | 0.5017 | 0.000 | 3 |
V2(SO4)3 (mp-770389) | 0.5027 | 0.000 | 3 |
Sb2(SO4)3 (mp-768457) | 0.4873 | 0.009 | 3 |
Bi2(PO4)3 (mp-26100) | 0.4712 | 0.092 | 3 |
K2Ti2(PO4)3 (mp-6696) | 0.4458 | 0.006 | 4 |
Rb2Be3Cd2F12 (mp-13614) | 0.4498 | 0.000 | 4 |
K2Mn2Be3F12 (mp-622186) | 0.4679 | 0.148 | 4 |
K2Mn2Be3F12 (mp-557613) | 0.4670 | 0.148 | 4 |
K2Mg2(SO4)3 (mp-6299) | 0.4556 | 0.000 | 4 |
Mo4O11 (mp-565865) | 0.7085 | 0.005 | 2 |
Cr3O8 (mp-557959) | 0.7459 | 0.048 | 2 |
K4Hf3Mn(PO4)6 (mp-743880) | 0.3809 | 0.021 | 5 |
Cs4Zr3Mn(PO4)6 (mp-705889) | 0.2933 | 0.043 | 5 |
K2ErTi(PO4)3 (mp-677014) | 0.2801 | 0.009 | 5 |
K4Zr3Mn(PO4)6 (mp-704534) | 0.3472 | 0.067 | 5 |
Cs4MgZr3(PO4)6 (mp-690929) | 0.3292 | 0.000 | 5 |
Zr12Si2Bi2P16PbO72 (mp-693759) | 0.7320 | 0.009 | 6 |
LiTi3MnCr(PO4)6 (mp-772224) | 0.6906 | 0.001 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Yb_2 Sn_d P O |
Final Energy/Atom-6.6435 eV |
Corrected Energy-538.6143 eV
-538.6143 eV = -504.9043 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)