Final Magnetic Moment0.511 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-2.338 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.054 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. |
Density2.60 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToP2O5 + LiNi(PO3)3 + O2 |
Band Gap0.937 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 MauguinCc [9] |
HallC 2yc |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaN (mp-804) | <1 1 0> | <1 1 0> | 259.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 209.5 |
BN (mp-984) | <0 0 1> | <0 1 0> | 279.3 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 -1> | 151.5 |
LiTaO3 (mp-3666) | <1 0 1> | <1 0 0> | 218.9 |
Mg (mp-153) | <1 0 1> | <0 1 0> | 209.5 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 -1> | 151.5 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 -1> | 151.5 |
LaF3 (mp-905) | <1 0 0> | <0 1 0> | 279.3 |
PbS (mp-21276) | <1 1 0> | <1 0 -1> | 151.5 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 209.5 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 134.3 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 -1> | 151.5 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 0> | 279.3 |
MgO (mp-1265) | <1 1 1> | <0 1 0> | 279.3 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 259.7 |
InP (mp-20351) | <1 1 0> | <1 0 -1> | 151.5 |
Ni (mp-23) | <1 0 0> | <1 1 0> | 259.7 |
Ni (mp-23) | <1 1 1> | <0 1 0> | 279.3 |
NdGaO3 (mp-3196) | <1 0 0> | <1 0 0> | 218.9 |
SiC (mp-11714) | <1 1 1> | <1 1 -1> | 166.8 |
MoSe2 (mp-1634) | <0 0 1> | <0 1 0> | 279.3 |
MoSe2 (mp-1634) | <1 0 0> | <0 1 0> | 209.5 |
WS2 (mp-224) | <1 0 0> | <0 0 1> | 134.3 |
C (mp-48) | <1 0 0> | <0 0 1> | 134.3 |
WSe2 (mp-1821) | <0 0 1> | <0 1 0> | 279.3 |
ZrO2 (mp-2858) | <1 0 0> | <1 1 0> | 259.7 |
ZrO2 (mp-2858) | <1 1 0> | <0 1 0> | 279.3 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 0 -1> | 151.5 |
YAlO3 (mp-3792) | <0 0 1> | <0 1 0> | 139.6 |
YAlO3 (mp-3792) | <1 1 0> | <0 1 0> | 279.3 |
CdWO4 (mp-19387) | <0 0 1> | <0 1 0> | 209.5 |
CdWO4 (mp-19387) | <0 1 1> | <0 1 0> | 209.5 |
TiO2 (mp-390) | <1 0 0> | <1 1 0> | 259.7 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 218.9 |
MgF2 (mp-1249) | <1 1 0> | <0 1 0> | 209.5 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 218.9 |
Cu (mp-30) | <1 1 0> | <1 1 -1> | 166.8 |
LiAlO2 (mp-3427) | <1 1 1> | <0 1 0> | 279.3 |
Al2O3 (mp-1143) | <1 0 0> | <1 0 1> | 192.5 |
Fe2O3 (mp-24972) | <1 0 1> | <1 0 0> | 218.9 |
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 |
---|---|---|---|
Co5(P3O11)2 (mp-31617) | 0.5529 | 0.031 | 3 |
Mn4P7O24 (mp-540414) | 0.4611 | 0.019 | 3 |
Fe5(P3O11)2 (mp-31872) | 0.4187 | 0.366 | 3 |
Mn5(P3O11)2 (mp-31954) | 0.5021 | 0.065 | 3 |
Mn4P7O24 (mp-690039) | 0.5435 | 0.019 | 3 |
LiNi(PO3)4 (mp-695783) | 0.3604 | 0.028 | 4 |
LiCo(PO3)4 (mp-31603) | 0.1301 | 0.032 | 4 |
LiCr(PO3)4 (mp-31638) | 0.2756 | 0.032 | 4 |
LiFe(PO3)4 (mp-31795) | 0.2729 | 0.020 | 4 |
LiCo(PO3)4 (mp-697728) | 0.4045 | 0.032 | 4 |
LiMnV(P2O7)2 (mp-764454) | 0.5295 | 0.007 | 5 |
LiVFe(P2O7)2 (mp-765161) | 0.5585 | 0.167 | 5 |
LiVFe(P2O7)2 (mp-765166) | 0.5585 | 0.189 | 5 |
LiVCr(P2O7)2 (mp-765180) | 0.5472 | 0.208 | 5 |
LiVFe(P2O7)2 (mp-765188) | 0.5320 | 0.007 | 5 |
LiMnVP2(O4F)2 (mp-778336) | 0.7235 | 0.002 | 6 |
KLiMnP3HO10 (mp-764313) | 0.7139 | 0.451 | 6 |
LiVCrP2(O4F)2 (mp-868574) | 0.7324 | 0.006 | 6 |
LiVCrP2(O4F)2 (mp-767223) | 0.7358 | 0.108 | 6 |
LiVCrP2(O4F)2 (mp-765077) | 0.7370 | 0.088 | 6 |
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-6.6779 eV |
Corrected Energy-261.5873 eV
-261.5873 eV = -240.4043 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 4.3280 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)