Final Magnetic Moment0.001 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-2.054 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.176 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. |
Density3.63 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiNiPO4 + Ni3(PO4)2 |
Band Gap3.432 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 MauguinCm [8] |
HallC 2y |
Point Groupm |
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] |
---|---|---|---|
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 265.0 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 178.4 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 265.0 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 331.2 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 89.2 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 267.7 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 267.7 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 0> | 331.2 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 148.5 |
MoS2 (mp-1434) | <1 0 0> | <1 0 0> | 267.7 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 331.2 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 267.7 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 178.4 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 331.2 |
TeO2 (mp-2125) | <0 1 1> | <1 0 -1> | 152.8 |
LiTaO3 (mp-3666) | <0 0 1> | <0 1 0> | 331.2 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 148.5 |
MgO (mp-1265) | <1 1 0> | <0 1 0> | 331.2 |
TiO2 (mp-2657) | <1 0 1> | <1 0 -1> | 152.8 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 198.7 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 265.0 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 265.0 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 331.2 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 331.2 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 331.2 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 331.2 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 198.7 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 267.7 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 331.2 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 331.2 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 331.2 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 191.5 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 331.2 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 331.2 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 178.4 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 331.2 |
Te2Mo (mp-602) | <1 0 1> | <0 1 1> | 162.6 |
BN (mp-984) | <1 0 0> | <0 1 0> | 331.2 |
C (mp-66) | <1 0 0> | <1 0 -1> | 152.8 |
C (mp-66) | <1 1 0> | <0 1 0> | 331.2 |
GdScO3 (mp-5690) | <0 1 1> | <0 1 0> | 331.2 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 267.7 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 148.5 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 148.5 |
TbScO3 (mp-31119) | <0 1 1> | <0 1 0> | 265.0 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 148.5 |
PbSe (mp-2201) | <1 0 0> | <1 0 1> | 191.5 |
PbSe (mp-2201) | <1 1 0> | <0 1 0> | 331.2 |
NdGaO3 (mp-3196) | <0 1 1> | <0 1 0> | 265.0 |
SiC (mp-11714) | <1 1 0> | <0 1 0> | 331.2 |
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 |
---|---|---|---|
Mn2PO5 (mp-771449) | 0.5182 | 1.293 | 3 |
Li2Cr2O7 (mp-770745) | 0.5401 | 0.068 | 3 |
VAgO3 (mp-624691) | 0.5469 | 0.011 | 3 |
Na2W2O7 (mp-25800) | 0.5610 | 0.021 | 3 |
Na2Mo2O7 (mp-25774) | 0.5485 | 0.000 | 3 |
LiMn4(PO4)3 (mp-763736) | 0.3739 | 1.145 | 4 |
LiFe4(PO4)3 (mp-762887) | 0.4434 | 0.039 | 4 |
Li3Sn2(PO4)3 (mp-757966) | 0.4195 | 0.086 | 4 |
SrNi2(PO4)2 (mp-19647) | 0.4547 | 0.030 | 4 |
Na4Ni7(PO4)6 (mp-19470) | 0.2545 | 0.091 | 4 |
Li7Cr7P6(O8F)3 (mp-763893) | 0.5152 | 0.031 | 5 |
SrZnNi(PO4)2 (mvc-16452) | 0.5158 | 0.012 | 5 |
SrMgCo(PO4)2 (mvc-2989) | 0.5087 | 0.014 | 5 |
SrMgV(PO4)2 (mvc-2997) | 0.4862 | 0.025 | 5 |
SrMgNi(PO4)2 (mvc-2996) | 0.4561 | 0.019 | 5 |
LiMnVP2(HO5)2 (mp-765066) | 0.6339 | 0.143 | 6 |
LiMnVP2(HO5)2 (mp-765074) | 0.6242 | 0.045 | 6 |
LiMnVP2(HO5)2 (mp-766999) | 0.6316 | 0.039 | 6 |
LiMnVP2(HO5)2 (mp-765103) | 0.6323 | 0.039 | 6 |
LiVFeP2(HO5)2 (mp-765075) | 0.6306 | 0.026 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.6661 | 0.068 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Ni_pv P O |
Final Energy/Atom-6.1348 eV |
Corrected Energy-285.7999 eV
Uncorrected energy = -251.5249 eV
Composition-based energy adjustment (-0.687 eV/atom x 24.0 atoms) = -16.4880 eV
Composition-based energy adjustment (-2.541 eV/atom x 7.0 atoms) = -17.7870 eV
Corrected energy = -285.7999 eV
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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)