Final Magnetic Moment0.865 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-2.204 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.116 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. |
Density3.23 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiNiPO4 |
Band Gap2.991 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 0> | 262.3 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 256.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 293.1 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 293.1 |
YVO4 (mp-19133) | <1 0 1> | <1 0 1> | 286.3 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 219.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 329.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 329.8 |
BN (mp-984) | <1 1 0> | <0 0 1> | 256.5 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 329.8 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 293.1 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 174.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 183.2 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 219.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 219.8 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 329.8 |
Al (mp-134) | <1 1 0> | <0 0 1> | 183.2 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 293.1 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 219.8 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 146.6 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 329.8 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 219.8 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 329.8 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 329.8 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 256.5 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 256.5 |
BN (mp-984) | <1 0 0> | <0 0 1> | 293.1 |
BN (mp-984) | <1 0 1> | <0 0 1> | 146.6 |
LiNbO3 (mp-3731) | <1 1 0> | <0 0 1> | 256.5 |
LiNbO3 (mp-3731) | <1 1 1> | <0 0 1> | 256.5 |
SiC (mp-7631) | <1 1 1> | <0 0 1> | 256.5 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 293.1 |
LiTaO3 (mp-3666) | <1 1 0> | <0 0 1> | 256.5 |
LiTaO3 (mp-3666) | <1 1 1> | <0 0 1> | 256.5 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 183.2 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 256.5 |
C (mp-66) | <1 0 0> | <0 0 1> | 219.8 |
C (mp-66) | <1 1 0> | <1 0 1> | 286.3 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 293.1 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 293.1 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 109.9 |
LaF3 (mp-905) | <1 0 1> | <1 0 1> | 286.3 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 293.1 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 87.4 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 256.5 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 219.8 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 329.8 |
MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 256.5 |
MgF2 (mp-1249) | <1 1 1> | <0 0 1> | 329.8 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 329.8 |
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 |
---|---|---|---|
Li6Ti2O7 (mp-772190) | 0.6364 | 0.069 | 3 |
Mg3(AsO4)2 (mp-770734) | 0.6280 | 0.065 | 3 |
Fe3(PO4)2 (mp-636647) | 0.6001 | 0.000 | 3 |
Li7P3S11 (mp-641703) | 0.6143 | 0.025 | 3 |
Ni3(PO4)2 (mp-771911) | 0.5663 | 0.192 | 3 |
LiCuPO4 (mp-758542) | 0.3984 | 0.098 | 4 |
LiCuPO4 (mp-759627) | 0.2134 | 0.079 | 4 |
LiCrPO4 (mp-761435) | 0.3144 | 0.056 | 4 |
LiFePO4 (mp-766774) | 0.2154 | 0.310 | 4 |
LiCoPO4 (mp-761822) | 0.4100 | 0.496 | 4 |
NaLiZnP2O7 (mp-676483) | 0.6867 | 0.002 | 5 |
Sr2AlCr2GaO7 (mvc-312) | 0.6089 | 0.186 | 5 |
Sr2AlGaW2O7 (mvc-378) | 0.6462 | 0.625 | 5 |
Li2PWO4F (mp-25728) | 0.6581 | 0.352 | 5 |
KMg3AlSi3(O5F)2 (mp-684841) | 0.7491 | 0.223 | 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-6.1928 eV |
Corrected Energy-389.1098 eV
Uncorrected energy = -346.7978 eV
Composition-based energy adjustment (-0.687 eV/atom x 32.0 atoms) = -21.9840 eV
Composition-based energy adjustment (-2.541 eV/atom x 8.0 atoms) = -20.3280 eV
Corrected energy = -389.1098 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)