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 OrderingFM |
Formation Energy / Atom-2.298 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.189 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. |
Density3.18 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiNi2P3O10 + Li4P2O7 + LiNiPO4 |
Band Gap0.903 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 127.7 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 284.7 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 108.1 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 255.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 108.1 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 284.7 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 216.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 189.8 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 284.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 255.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 284.7 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 284.7 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 284.7 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 216.1 |
MoS2 (mp-1434) | <0 0 1> | <1 0 1> | 158.3 |
MoS2 (mp-1434) | <1 0 1> | <0 1 0> | 211.3 |
Al (mp-134) | <1 1 0> | <1 0 -1> | 255.4 |
Al (mp-134) | <1 1 1> | <0 0 1> | 284.7 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 108.1 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 284.7 |
GdScO3 (mp-5690) | <1 1 1> | <1 0 0> | 216.1 |
Mg (mp-153) | <0 0 1> | <1 0 1> | 158.3 |
GaP (mp-2490) | <1 1 0> | <1 0 -1> | 127.7 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 108.1 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 284.7 |
TbScO3 (mp-31119) | <1 1 1> | <1 0 0> | 216.1 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 189.8 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 -1> | 127.7 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 0> | 108.1 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 108.1 |
NdGaO3 (mp-3196) | <1 1 1> | <1 0 0> | 216.1 |
Ga2O3 (mp-886) | <1 1 1> | <1 1 -1> | 165.7 |
Si (mp-149) | <1 1 0> | <1 0 -1> | 127.7 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 189.8 |
WS2 (mp-224) | <0 0 1> | <1 0 1> | 158.3 |
C (mp-48) | <1 0 1> | <1 0 1> | 158.3 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 189.8 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 284.7 |
ZrO2 (mp-2858) | <1 0 -1> | <0 0 1> | 284.7 |
ZrO2 (mp-2858) | <1 0 1> | <0 1 0> | 211.3 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 94.9 |
CdWO4 (mp-19387) | <1 1 0> | <0 1 0> | 211.3 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 189.8 |
TiO2 (mp-390) | <1 0 0> | <1 0 0> | 108.1 |
TiO2 (mp-390) | <1 1 0> | <1 0 0> | 108.1 |
ZnO (mp-2133) | <1 0 0> | <1 0 1> | 158.3 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 189.8 |
SrTiO3 (mp-4651) | <1 0 1> | <1 0 0> | 108.1 |
SrTiO3 (mp-4651) | <1 1 1> | <1 0 0> | 216.1 |
Ge (mp-32) | <1 1 1> | <0 0 1> | 284.7 |
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 |
---|---|---|---|
Ni7(P2O7)4 (mp-779819) | 0.6240 | 0.019 | 3 |
Cr2PO5 (mp-770913) | 0.5861 | 0.049 | 3 |
Na2Ge2O5 (mp-780053) | 0.5982 | 0.020 | 3 |
Cr4Si4O13 (mp-768078) | 0.5687 | 0.139 | 3 |
MgSiO3 (mp-1020117) | 0.6137 | 0.029 | 3 |
Li2FeP2O7 (mp-850262) | 0.1048 | 0.000 | 4 |
Li7Mn4(P2O7)4 (mp-850269) | 0.2367 | 0.451 | 4 |
Li2CrP2O7 (mp-764153) | 0.2537 | 0.143 | 4 |
Li2VP2O7 (mp-764135) | 0.1770 | 0.033 | 4 |
Li2MnP2O7 (mp-567303) | 0.1717 | 0.215 | 4 |
Fe2O3 (mp-609465) | 0.7426 | 0.667 | 2 |
Li3MnV(P2O7)2 (mp-850951) | 0.6428 | 0.000 | 5 |
Li7MnP4O14F (mp-762708) | 0.4872 | 0.151 | 5 |
Li7FeP4O14F (mp-762690) | 0.4511 | 0.126 | 5 |
Li7CuAs4ClO14 (mp-769204) | 0.6232 | 0.074 | 5 |
Li3VCr(P2O7)2 (mp-765133) | 0.6422 | 0.018 | 5 |
Na3Mg4CrSi8(O11F)2 (mp-743787) | 0.7219 | 0.738 | 6 |
Li2MnVP2(O4F)2 (mp-777203) | 0.7179 | 0.101 | 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-6.2967 eV |
Corrected Energy-663.2848 eV
Uncorrected energy = -604.4848 eV
Composition-based energy adjustment (-0.687 eV/atom x 56.0 atoms) = -38.4720 eV
Composition-based energy adjustment (-2.541 eV/atom x 8.0 atoms) = -20.3280 eV
Corrected energy = -663.2848 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)